undecan-3-yl nonanoate

C20H40O2 — CID 140749833

IUPACundecan-3-yl nonanoate
SMILESCCCCCCCCC(=O)OC(CC)CCCCCCCC
InChIInChI=1S/C20H40O2/c1-4-7-9-11-13-15-17-19(6-3)22-20(21)18-16-14-12-10-8-5-2/h19H,4-18H2,1-3H3
InChIKeyDPEHTEXREADQTI-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.81
Rot. Bonds16

About undecan-3-yl nonanoate

undecan-3-yl nonanoate (PubChem CID 140749833) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is undecan-3-yl nonanoate.

Molecular Properties

Compound Nameundecan-3-yl nonanoate
PubChem CID140749833
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Nameundecan-3-yl nonanoate
SMILESCCCCCCCCC(=O)OC(CC)CCCCCCCC
InChIInChI=1S/C20H40O2/c1-4-7-9-11-13-15-17-19(6-3)22-20(21)18-16-14-12-10-8-5-2/h19H,4-18H2,1-3H3
InChIKeyDPEHTEXREADQTI-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.81
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
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
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 undecan-3-yl nonanoate?
The IUPAC name of undecan-3-yl nonanoate (CID 140749833) is undecan-3-yl nonanoate.
What is the SMILES notation for undecan-3-yl nonanoate?
The canonical SMILES for undecan-3-yl nonanoate is CCCCCCCCC(=O)OC(CC)CCCCCCCC.
What is the InChIKey of undecan-3-yl nonanoate?
The InChIKey is DPEHTEXREADQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-4-7-9-11-13-15-17-19(6-3)22-20(21)18-16-14-12-10-8-5-2/h19H,4-18H2,1-3H3.
What are the key properties of undecan-3-yl nonanoate?
undecan-3-yl nonanoate has a molecular weight of 312.54 g/mol, XLogP of 6.81, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-yl nonanoate is sourced from PubChem (CID 140749833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).