4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate

C17H28O5 — CID 123785670

IUPAC4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate
SMILESCOC(=O)C(C)CC(=O)OCCCC(=O)CC1CCCCC1
InChIInChI=1S/C17H28O5/c1-13(17(20)21-2)11-16(19)22-10-6-9-15(18)12-14-7-4-3-5-8-14/h13-14H,3-12H2,1-2H3
InChIKeyBLOMTDSWBABEIL-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.05
Rot. Bonds9

About 4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate

4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate (PubChem CID 123785670) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate.

Molecular Properties

Compound Name4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate
PubChem CID123785670
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate
SMILESCOC(=O)C(C)CC(=O)OCCCC(=O)CC1CCCCC1
InChIInChI=1S/C17H28O5/c1-13(17(20)21-2)11-16(19)22-10-6-9-15(18)12-14-7-4-3-5-8-14/h13-14H,3-12H2,1-2H3
InChIKeyBLOMTDSWBABEIL-UHFFFAOYSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-(cycloheptylmethylamino)-2-methylpropanoate
CID 129354214
(5-cyclohexyl-4-oxopentyl) 2-methylprop-2-enoate
CID 58107900
1-cyclopropyl-5-methoxypentan-2-one
CID 65094605
1-cyclohexyl-9-methyldecan-2-one
CID 57253495
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
(2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307198
1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one
CID 102927333
1-cyclohexylnonan-2-one
CID 22768059
8-amino-1-cyclohexyloctan-2-one
CID 116551525
4-amino-1-cyclohexyl-5-methylhexan-2-one
CID 116606337
4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
CID 91701965
8-amino-1-cyclopentyloctan-2-one
CID 116551528

Frequently Asked Questions

What is the IUPAC name of 4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate?
The IUPAC name of 4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate (CID 123785670) is 4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate.
What is the SMILES notation for 4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate?
The canonical SMILES for 4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate is COC(=O)C(C)CC(=O)OCCCC(=O)CC1CCCCC1.
What is the InChIKey of 4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate?
The InChIKey is BLOMTDSWBABEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-13(17(20)21-2)11-16(19)22-10-6-9-15(18)12-14-7-4-3-5-8-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate?
4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate has a molecular weight of 312.41 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(5-cyclohexyl-4-oxopentyl) 1-O-methyl 2-methylbutanedioate is sourced from PubChem (CID 123785670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).