pentadecan-8-yl butanoate

C19H38O2 — CID 164875629

IUPACpentadecan-8-yl butanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCC
InChIInChI=1S/C19H38O2/c1-4-7-9-11-13-16-18(21-19(20)15-6-3)17-14-12-10-8-5-2/h18H,4-17H2,1-3H3
InChIKeyQQRDVPTZYIYXPV-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.42
Rot. Bonds15

About pentadecan-8-yl butanoate

pentadecan-8-yl butanoate (PubChem CID 164875629) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is pentadecan-8-yl butanoate.

Molecular Properties

Compound Namepentadecan-8-yl butanoate
PubChem CID164875629
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Namepentadecan-8-yl butanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCC
InChIInChI=1S/C19H38O2/c1-4-7-9-11-13-16-18(21-19(20)15-6-3)17-14-12-10-8-5-2/h18H,4-17H2,1-3H3
InChIKeyQQRDVPTZYIYXPV-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze pentadecan-8-yl butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetradecan-3-yl butanoate
CID 551228
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
heptadecan-9-yl 3-hydroxypropanoate
CID 172555387
nonan-5-yl octanoate
CID 175395766
2-butanoyloxydodecyl butanoate
CID 165356501
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841

Frequently Asked Questions

What is the IUPAC name of pentadecan-8-yl butanoate?
The IUPAC name of pentadecan-8-yl butanoate (CID 164875629) is pentadecan-8-yl butanoate.
What is the SMILES notation for pentadecan-8-yl butanoate?
The canonical SMILES for pentadecan-8-yl butanoate is CCCCCCCC(CCCCCCC)OC(=O)CCC.
What is the InChIKey of pentadecan-8-yl butanoate?
The InChIKey is QQRDVPTZYIYXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-4-7-9-11-13-16-18(21-19(20)15-6-3)17-14-12-10-8-5-2/h18H,4-17H2,1-3H3.
What are the key properties of pentadecan-8-yl butanoate?
pentadecan-8-yl butanoate has a molecular weight of 298.51 g/mol, XLogP of 6.42, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-8-yl butanoate is sourced from PubChem (CID 164875629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).