heptadecan-2-yl tetradecanoate

C31H62O2 — CID 54293612

IUPACheptadecan-2-yl tetradecanoate
SMILESCCCCCCCCCCCCCCCC(C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H62O2/c1-4-6-8-10-12-14-16-17-19-20-22-24-26-28-30(3)33-31(32)29-27-25-23-21-18-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3
InChIKeySSNLPLOPVYYRBH-UHFFFAOYSA-N
MW466.84 g/mol
LogP11.10
Rot. Bonds27

About heptadecan-2-yl tetradecanoate

heptadecan-2-yl tetradecanoate (PubChem CID 54293612) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is heptadecan-2-yl tetradecanoate.

Molecular Properties

Compound Nameheptadecan-2-yl tetradecanoate
PubChem CID54293612
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Nameheptadecan-2-yl tetradecanoate
SMILESCCCCCCCCCCCCCCCC(C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H62O2/c1-4-6-8-10-12-14-16-17-19-20-22-24-26-28-30(3)33-31(32)29-27-25-23-21-18-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3
InChIKeySSNLPLOPVYYRBH-UHFFFAOYSA-N
XLogP11.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 511.10
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

nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
CID 165051980
CID 165051980
23-docosanoyloxytetracosanoic acid
CID 133050807
tetradecan-2-yl 6-bromohexanoate
CID 534466
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
29-tetradecanoyloxytriacontanoic acid
CID 175500043
pentan-2-yl tetradecanoate
CID 18676710

Frequently Asked Questions

What is the IUPAC name of heptadecan-2-yl tetradecanoate?
The IUPAC name of heptadecan-2-yl tetradecanoate (CID 54293612) is heptadecan-2-yl tetradecanoate.
What is the SMILES notation for heptadecan-2-yl tetradecanoate?
The canonical SMILES for heptadecan-2-yl tetradecanoate is CCCCCCCCCCCCCCCC(C)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of heptadecan-2-yl tetradecanoate?
The InChIKey is SSNLPLOPVYYRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2/c1-4-6-8-10-12-14-16-17-19-20-22-24-26-28-30(3)33-31(32)29-27-25-23-21-18-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3.
What are the key properties of heptadecan-2-yl tetradecanoate?
heptadecan-2-yl tetradecanoate has a molecular weight of 466.84 g/mol, XLogP of 11.10, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-2-yl tetradecanoate is sourced from PubChem (CID 54293612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).