2-decyltetradecyl propanoate

C27H54O2 — CID 160958817

IUPAC2-decyltetradecyl propanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CC
InChIInChI=1S/C27H54O2/c1-4-7-9-11-13-15-16-18-20-22-24-26(25-29-27(28)6-3)23-21-19-17-14-12-10-8-5-2/h26H,4-25H2,1-3H3
InChIKeyIMWHDYNEGOIPGN-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.40
Rot. Bonds23

About 2-decyltetradecyl propanoate

2-decyltetradecyl propanoate (PubChem CID 160958817) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 2-decyltetradecyl propanoate.

Molecular Properties

Compound Name2-decyltetradecyl propanoate
PubChem CID160958817
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name2-decyltetradecyl propanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CC
InChIInChI=1S/C27H54O2/c1-4-7-9-11-13-15-16-18-20-22-24-26(25-29-27(28)6-3)23-21-19-17-14-12-10-8-5-2/h26H,4-25H2,1-3H3
InChIKeyIMWHDYNEGOIPGN-UHFFFAOYSA-N
XLogP9.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.40
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

2-ethyltridecyl propanoate
CID 172787512
bis(2-heptylundecyl) 2-hydroxybutanedioate
CID 88811976
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-octyldodecyl 2-methoxyacetate
CID 129279651
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-octyldodecyl hydrogen carbonate
CID 89413986
4-(2-hexyldecoxy)-4-oxobutanoic acid
CID 18612386
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312

Frequently Asked Questions

What is the IUPAC name of 2-decyltetradecyl propanoate?
The IUPAC name of 2-decyltetradecyl propanoate (CID 160958817) is 2-decyltetradecyl propanoate.
What is the SMILES notation for 2-decyltetradecyl propanoate?
The canonical SMILES for 2-decyltetradecyl propanoate is CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CC.
What is the InChIKey of 2-decyltetradecyl propanoate?
The InChIKey is IMWHDYNEGOIPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-4-7-9-11-13-15-16-18-20-22-24-26(25-29-27(28)6-3)23-21-19-17-14-12-10-8-5-2/h26H,4-25H2,1-3H3.
What are the key properties of 2-decyltetradecyl propanoate?
2-decyltetradecyl propanoate has a molecular weight of 410.73 g/mol, XLogP of 9.40, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyltetradecyl propanoate is sourced from PubChem (CID 160958817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).