[(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate

C27H52O4 — CID 89385881

IUPAC[(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate
SMILESCCCCC(C)(CCC)OCC(C)CC(C)C(=O)O[C@H](C)C(=O)C(C)(CC)CCCC
InChIInChI=1S/C27H52O4/c1-10-14-17-26(8,13-4)24(28)23(7)31-25(29)22(6)19-21(5)20-30-27(9,16-12-3)18-15-11-2/h21-23H,10-20H2,1-9H3/t21?,22?,23-,26?,27?/m1/s1
InChIKeyGOBZPZBCSBCKPH-PQHLIITOSA-N
MW440.71 g/mol
LogP7.52
Rot. Bonds18

About [(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate

[(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate (PubChem CID 89385881) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is [(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate.

Molecular Properties

Compound Name[(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate
PubChem CID89385881
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name[(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate
SMILESCCCCC(C)(CCC)OCC(C)CC(C)C(=O)O[C@H](C)C(=O)C(C)(CC)CCCC
InChIInChI=1S/C27H52O4/c1-10-14-17-26(8,13-4)24(28)23(7)31-25(29)22(6)19-21(5)20-30-27(9,16-12-3)18-15-11-2/h21-23H,10-20H2,1-9H3/t21?,22?,23-,26?,27?/m1/s1
InChIKeyGOBZPZBCSBCKPH-PQHLIITOSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate with MolForge

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Related Compounds

(3R)-3-amino-5-ethyl-2,5-dimethylnonan-4-one
CID 138525019
4-ethyl-4-methyl-2-(3-methylpentan-3-yloxy)hexan-3-one
CID 89030369
4-methylheptan-4-yl 2-methyl-2-propylhexanoate
CID 170297698
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093
(2R)-2-ethyl-2-methylhexanoate
CID 86308625
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
2-ethyl-2-methylpentanamide
CID 22376566
[(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate
CID 166672548
propan-2-yl 2-methyl-2-propylpentanoate
CID 118411405
3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol
CID 91250027
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
ethyl 5-(2-methoxypropanoyloxy)-2,4-dimethylpentanoate
CID 20725148

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate?
The IUPAC name of [(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate (CID 89385881) is [(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate.
What is the SMILES notation for [(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate?
The canonical SMILES for [(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate is CCCCC(C)(CCC)OCC(C)CC(C)C(=O)O[C@H](C)C(=O)C(C)(CC)CCCC.
What is the InChIKey of [(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate?
The InChIKey is GOBZPZBCSBCKPH-PQHLIITOSA-N. The full InChI is InChI=1S/C27H52O4/c1-10-14-17-26(8,13-4)24(28)23(7)31-25(29)22(6)19-21(5)20-30-27(9,16-12-3)18-15-11-2/h21-23H,10-20H2,1-9H3/t21?,22?,23-,26?,27?/m1/s1.
What are the key properties of [(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate?
[(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate has a molecular weight of 440.71 g/mol, XLogP of 7.52, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-ethyl-4-methyl-3-oxooctan-2-yl] 2,4-dimethyl-5-(4-methyloctan-4-yloxy)pentanoate is sourced from PubChem (CID 89385881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).