[(2S,3S)-3,10-dimethylundecan-2-yl] propanoate

C16H32O2 — CID 11747242

IUPAC[(2S,3S)-3,10-dimethylundecan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)[C@@H](C)CCCCCCC(C)C
InChIInChI=1S/C16H32O2/c1-6-16(17)18-15(5)14(4)12-10-8-7-9-11-13(2)3/h13-15H,6-12H2,1-5H3/t14-,15-/m0/s1
InChIKeyWJSNKEILNCJMSC-GJZGRUSLSA-N
MW256.43 g/mol
LogP4.96
Rot. Bonds10

About [(2S,3S)-3,10-dimethylundecan-2-yl] propanoate

[(2S,3S)-3,10-dimethylundecan-2-yl] propanoate (PubChem CID 11747242) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is [(2S,3S)-3,10-dimethylundecan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S)-3,10-dimethylundecan-2-yl] propanoate
PubChem CID11747242
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name[(2S,3S)-3,10-dimethylundecan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)[C@@H](C)CCCCCCC(C)C
InChIInChI=1S/C16H32O2/c1-6-16(17)18-15(5)14(4)12-10-8-7-9-11-13(2)3/h13-15H,6-12H2,1-5H3/t14-,15-/m0/s1
InChIKeyWJSNKEILNCJMSC-GJZGRUSLSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.96
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

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CID 10334101
3-propanoyloxybutan-2-yl propanoate
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3,5,7,9,11-pentamethyldodecan-2-yl propanoate
CID 91265904
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
[6-methylheptyl(propanoyloxy)amino] propanoate
CID 169002985
1-propanoyloxyoctadecyl propanoate
CID 154386000
10-hydroxydecan-2-yl propanoate
CID 123501061
dodecanoyl 16-methylheptadecanoate
CID 141056347
3-methyldecan-2-yl 2,2-dimethylpropanoate
CID 118141002

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3,10-dimethylundecan-2-yl] propanoate?
The IUPAC name of [(2S,3S)-3,10-dimethylundecan-2-yl] propanoate (CID 11747242) is [(2S,3S)-3,10-dimethylundecan-2-yl] propanoate.
What is the SMILES notation for [(2S,3S)-3,10-dimethylundecan-2-yl] propanoate?
The canonical SMILES for [(2S,3S)-3,10-dimethylundecan-2-yl] propanoate is CCC(=O)O[C@@H](C)[C@@H](C)CCCCCCC(C)C.
What is the InChIKey of [(2S,3S)-3,10-dimethylundecan-2-yl] propanoate?
The InChIKey is WJSNKEILNCJMSC-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H32O2/c1-6-16(17)18-15(5)14(4)12-10-8-7-9-11-13(2)3/h13-15H,6-12H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of [(2S,3S)-3,10-dimethylundecan-2-yl] propanoate?
[(2S,3S)-3,10-dimethylundecan-2-yl] propanoate has a molecular weight of 256.43 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3,10-dimethylundecan-2-yl] propanoate is sourced from PubChem (CID 11747242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).