dodecan-3-yl pentadecanoate

C27H54O2 — CID 54131907

IUPACdodecan-3-yl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCC
InChIInChI=1S/C27H54O2/c1-4-7-9-11-13-14-15-16-17-19-21-23-25-27(28)29-26(6-3)24-22-20-18-12-10-8-5-2/h26H,4-25H2,1-3H3
InChIKeyGAHVMJHZEARFQN-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.54
Rot. Bonds23

About dodecan-3-yl pentadecanoate

dodecan-3-yl pentadecanoate (PubChem CID 54131907) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is dodecan-3-yl pentadecanoate.

Molecular Properties

Compound Namedodecan-3-yl pentadecanoate
PubChem CID54131907
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Namedodecan-3-yl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCC
InChIInChI=1S/C27H54O2/c1-4-7-9-11-13-14-15-16-17-19-21-23-25-27(28)29-26(6-3)24-22-20-18-12-10-8-5-2/h26H,4-25H2,1-3H3
InChIKeyGAHVMJHZEARFQN-UHFFFAOYSA-N
XLogP9.54
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 ≤ 59.54
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
undecan-3-yl nonanoate
CID 140749833
diheptan-3-yl nonanedioate
CID 91752130
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
12-heptadecanoyloxytetradecanoic acid
CID 133049066
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 dodecan-3-yl pentadecanoate?
The IUPAC name of dodecan-3-yl pentadecanoate (CID 54131907) is dodecan-3-yl pentadecanoate.
What is the SMILES notation for dodecan-3-yl pentadecanoate?
The canonical SMILES for dodecan-3-yl pentadecanoate is CCCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCC.
What is the InChIKey of dodecan-3-yl pentadecanoate?
The InChIKey is GAHVMJHZEARFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-4-7-9-11-13-14-15-16-17-19-21-23-25-27(28)29-26(6-3)24-22-20-18-12-10-8-5-2/h26H,4-25H2,1-3H3.
What are the key properties of dodecan-3-yl pentadecanoate?
dodecan-3-yl pentadecanoate has a molecular weight of 410.73 g/mol, XLogP of 9.54, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-3-yl pentadecanoate is sourced from PubChem (CID 54131907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).