[(3S)-octan-3-yl] 16-methylheptadecanoate

C26H52O2 — CID 124579030

IUPAC[(3S)-octan-3-yl] 16-methylheptadecanoate
SMILESCCCCC[C@H](CC)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C26H52O2/c1-5-7-18-22-25(6-2)28-26(27)23-20-17-15-13-11-9-8-10-12-14-16-19-21-24(3)4/h24-25H,5-23H2,1-4H3/t25-/m0/s1
InChIKeyQAOJADINKLMTRR-VWLOTQADSA-N
MW396.70 g/mol
LogP9.01
Rot. Bonds21

About [(3S)-octan-3-yl] 16-methylheptadecanoate

[(3S)-octan-3-yl] 16-methylheptadecanoate (PubChem CID 124579030) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is [(3S)-octan-3-yl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(3S)-octan-3-yl] 16-methylheptadecanoate
PubChem CID124579030
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name[(3S)-octan-3-yl] 16-methylheptadecanoate
SMILESCCCCC[C@H](CC)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C26H52O2/c1-5-7-18-22-25(6-2)28-26(27)23-20-17-15-13-11-9-8-10-12-14-16-19-21-24(3)4/h24-25H,5-23H2,1-4H3/t25-/m0/s1
InChIKeyQAOJADINKLMTRR-VWLOTQADSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

icosan-9-yl 8-methylnonanoate
CID 141252273
heptadecan-9-yl 9-methyldecanoate
CID 168796199
dodecan-3-yl pentadecanoate
CID 54131907
undecan-3-yl nonanoate
CID 140749833
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171
tetradecan-3-yl heptanoate
CID 146681550
diheptan-3-yl nonanedioate
CID 91752130
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
12-heptadecanoyloxytetradecanoic acid
CID 133049066
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
13-tetradecanoyloxypentadecanoic acid
CID 133048378

Frequently Asked Questions

What is the IUPAC name of [(3S)-octan-3-yl] 16-methylheptadecanoate?
The IUPAC name of [(3S)-octan-3-yl] 16-methylheptadecanoate (CID 124579030) is [(3S)-octan-3-yl] 16-methylheptadecanoate.
What is the SMILES notation for [(3S)-octan-3-yl] 16-methylheptadecanoate?
The canonical SMILES for [(3S)-octan-3-yl] 16-methylheptadecanoate is CCCCC[C@H](CC)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(3S)-octan-3-yl] 16-methylheptadecanoate?
The InChIKey is QAOJADINKLMTRR-VWLOTQADSA-N. The full InChI is InChI=1S/C26H52O2/c1-5-7-18-22-25(6-2)28-26(27)23-20-17-15-13-11-9-8-10-12-14-16-19-21-24(3)4/h24-25H,5-23H2,1-4H3/t25-/m0/s1.
What are the key properties of [(3S)-octan-3-yl] 16-methylheptadecanoate?
[(3S)-octan-3-yl] 16-methylheptadecanoate has a molecular weight of 396.70 g/mol, XLogP of 9.01, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-octan-3-yl] 16-methylheptadecanoate is sourced from PubChem (CID 124579030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).