pentadecan-2-yl icosanoate

C35H70O2 — CID 162895127

IUPACpentadecan-2-yl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCC
InChIInChI=1S/C35H70O2/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-33-35(36)37-34(3)32-30-28-26-24-22-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3
InChIKeyOPWQYMWQJMICBW-UHFFFAOYSA-N
MW522.94 g/mol
LogP12.66
Rot. Bonds31

About pentadecan-2-yl icosanoate

pentadecan-2-yl icosanoate (PubChem CID 162895127) has the molecular formula C35H70O2 and a molecular weight of 522.94 g/mol. Its IUPAC name is pentadecan-2-yl icosanoate.

Molecular Properties

Compound Namepentadecan-2-yl icosanoate
PubChem CID162895127
Molecular FormulaC35H70O2
Molecular Weight522.94 g/mol
Exact Mass522.54
IUPAC Namepentadecan-2-yl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCC
InChIInChI=1S/C35H70O2/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-33-35(36)37-34(3)32-30-28-26-24-22-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3
InChIKeyOPWQYMWQJMICBW-UHFFFAOYSA-N
XLogP12.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 512.66
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

heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
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 pentadecan-2-yl icosanoate?
The IUPAC name of pentadecan-2-yl icosanoate (CID 162895127) is pentadecan-2-yl icosanoate.
What is the SMILES notation for pentadecan-2-yl icosanoate?
The canonical SMILES for pentadecan-2-yl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCC.
What is the InChIKey of pentadecan-2-yl icosanoate?
The InChIKey is OPWQYMWQJMICBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O2/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-33-35(36)37-34(3)32-30-28-26-24-22-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3.
What are the key properties of pentadecan-2-yl icosanoate?
pentadecan-2-yl icosanoate has a molecular weight of 522.94 g/mol, XLogP of 12.66, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-2-yl icosanoate is sourced from PubChem (CID 162895127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).