tetradecan-3-yl heptanoate

C21H42O2 — CID 146681550

IUPACtetradecan-3-yl heptanoate
SMILESCCCCCCCCCCCC(CC)OC(=O)CCCCCC
InChIInChI=1S/C21H42O2/c1-4-7-9-11-12-13-14-15-16-18-20(6-3)23-21(22)19-17-10-8-5-2/h20H,4-19H2,1-3H3
InChIKeyOZQBNLMTZHBOBV-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.20
Rot. Bonds17

About tetradecan-3-yl heptanoate

tetradecan-3-yl heptanoate (PubChem CID 146681550) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is tetradecan-3-yl heptanoate.

Molecular Properties

Compound Nametetradecan-3-yl heptanoate
PubChem CID146681550
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Nametetradecan-3-yl heptanoate
SMILESCCCCCCCCCCCC(CC)OC(=O)CCCCCC
InChIInChI=1S/C21H42O2/c1-4-7-9-11-12-13-14-15-16-18-20(6-3)23-21(22)19-17-10-8-5-2/h20H,4-19H2,1-3H3
InChIKeyOZQBNLMTZHBOBV-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.20
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

octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
diheptan-3-yl nonanedioate
CID 91752130
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
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
15-octadecanoyloxyheptadecanoic acid
CID 133049342
tetradecan-3-yl butanoate
CID 551228

Frequently Asked Questions

What is the IUPAC name of tetradecan-3-yl heptanoate?
The IUPAC name of tetradecan-3-yl heptanoate (CID 146681550) is tetradecan-3-yl heptanoate.
What is the SMILES notation for tetradecan-3-yl heptanoate?
The canonical SMILES for tetradecan-3-yl heptanoate is CCCCCCCCCCCC(CC)OC(=O)CCCCCC.
What is the InChIKey of tetradecan-3-yl heptanoate?
The InChIKey is OZQBNLMTZHBOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-4-7-9-11-12-13-14-15-16-18-20(6-3)23-21(22)19-17-10-8-5-2/h20H,4-19H2,1-3H3.
What are the key properties of tetradecan-3-yl heptanoate?
tetradecan-3-yl heptanoate has a molecular weight of 326.57 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-3-yl heptanoate is sourced from PubChem (CID 146681550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).