benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one

C80H130O16 — CID 159081614

IUPACbenzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one
SMILESCCC(=O)CC.CCC(=O)[C@@H](C)[C@@H](O)CCC(=O)OCc1ccccc1.CCC(=O)[C@@H](C)[C@H](O)CCC(=O)OCc1ccccc1.CC[C@@H]1CC[C@@H](O)[C@@H]1C.CC[C@@H]1CC[C@H](O)[C@@H]1C.CC[C@H]1CC[C@@H](O)[C@@H]1C.CC[C@H]1CC[C@H](O)[C@@H]1C.O=CCCC(=O)OCc1ccccc1
InChIInChI=1S/2C16H22O4.C11H12O3.4C8H16O.C5H10O/c2*1-3-14(17)12(2)15(18)9-10-16(19)20-11-13-7-5-4-6-8-13;12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;4*1-3-7-4-5-8(9)6(7)2;1-3-5(6)4-2/h2*4-8,12,15,18H,3,9-11H2,1-2H3;1-3,5-6,8H,4,7,9H2;4*6-9H,3-5H2,1-2H3;3-4H2,1-2H3/t12-,15+;12-,15-;;6-,7+,8+;6-,7+,8-;6-,7-,8+;6-,7-,8-;/m11.1111./s1
InChIKeyKAXVVTVKMDLAGQ-AACWARMNSA-N
MW1347.90 g/mol
LogP15.27
Rot. Bonds27

About benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one

benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one (PubChem CID 159081614) has the molecular formula C80H130O16 and a molecular weight of 1347.90 g/mol. Its IUPAC name is benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one.

Molecular Properties

Compound Namebenzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one
PubChem CID159081614
Molecular FormulaC80H130O16
Molecular Weight1347.90 g/mol
Exact Mass1346.94
IUPAC Namebenzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one
SMILESCCC(=O)CC.CCC(=O)[C@@H](C)[C@@H](O)CCC(=O)OCc1ccccc1.CCC(=O)[C@@H](C)[C@H](O)CCC(=O)OCc1ccccc1.CC[C@@H]1CC[C@@H](O)[C@@H]1C.CC[C@@H]1CC[C@H](O)[C@@H]1C.CC[C@H]1CC[C@@H](O)[C@@H]1C.CC[C@H]1CC[C@H](O)[C@@H]1C.O=CCCC(=O)OCc1ccccc1
InChIInChI=1S/2C16H22O4.C11H12O3.4C8H16O.C5H10O/c2*1-3-14(17)12(2)15(18)9-10-16(19)20-11-13-7-5-4-6-8-13;12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;4*1-3-7-4-5-8(9)6(7)2;1-3-5(6)4-2/h2*4-8,12,15,18H,3,9-11H2,1-2H3;1-3,5-6,8H,4,7,9H2;4*6-9H,3-5H2,1-2H3;3-4H2,1-2H3/t12-,15+;12-,15-;;6-,7+,8+;6-,7+,8-;6-,7-,8+;6-,7-,8-;/m11.1111./s1
InChIKeyKAXVVTVKMDLAGQ-AACWARMNSA-N
XLogP15.27
TPSA268.56 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001347.90
LogP ≤ 515.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one?
The IUPAC name of benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one (CID 159081614) is benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one.
What is the SMILES notation for benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one?
The canonical SMILES for benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one is CCC(=O)CC.CCC(=O)[C@@H](C)[C@@H](O)CCC(=O)OCc1ccccc1.CCC(=O)[C@@H](C)[C@H](O)CCC(=O)OCc1ccccc1.CC[C@@H]1CC[C@@H](O)[C@@H]1C.CC[C@@H]1CC[C@H](O)[C@@H]1C.CC[C@H]1CC[C@@H](O)[C@@H]1C.CC[C@H]1CC[C@H](O)[C@@H]1C.O=CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one?
The InChIKey is KAXVVTVKMDLAGQ-AACWARMNSA-N. The full InChI is InChI=1S/2C16H22O4.C11H12O3.4C8H16O.C5H10O/c2*1-3-14(17)12(2)15(18)9-10-16(19)20-11-13-7-5-4-6-8-13;12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;4*1-3-7-4-5-8(9)6(7)2;1-3-5(6)4-2/h2*4-8,12,15,18H,3,9-11H2,1-2H3;1-3,5-6,8H,4,7,9H2;4*6-9H,3-5H2,1-2H3;3-4H2,1-2H3/t12-,15+;12-,15-;;6-,7+,8+;6-,7+,8-;6-,7-,8+;6-,7-,8-;/m11.1111./s1.
What are the key properties of benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one?
benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one has a molecular weight of 1347.90 g/mol, XLogP of 15.27, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl (4R,5S)-4-hydroxy-5-methyl-6-oxooctanoate;benzyl 4-oxobutanoate;(1S,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3R)-3-ethyl-2-methylcyclopentan-1-ol;(1S,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;(1R,2R,3S)-3-ethyl-2-methylcyclopentan-1-ol;pentan-3-one is sourced from PubChem (CID 159081614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).