hexadecan-2-yl propanoate

C19H38O2 — CID 154494346

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

About hexadecan-2-yl propanoate

hexadecan-2-yl propanoate (PubChem CID 154494346) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is hexadecan-2-yl propanoate.

Molecular Properties

Compound Namehexadecan-2-yl propanoate
PubChem CID154494346
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Namehexadecan-2-yl propanoate
SMILESCCCCCCCCCCCCCCC(C)OC(=O)CC
InChIInChI=1S/C19H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)21-19(20)5-2/h18H,4-17H2,1-3H3
InChIKeyPUCSWECRODEPQQ-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 hexadecan-2-yl propanoate 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

[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexan-2-yl propanoate
CID 54289868
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
10-hydroxydecan-2-yl propanoate
CID 123501061
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
heptadecan-2-yl tetradecanoate
CID 54293612
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
pentadecan-2-yl 2-bromoacetate
CID 536336

Frequently Asked Questions

What is the IUPAC name of hexadecan-2-yl propanoate?
The IUPAC name of hexadecan-2-yl propanoate (CID 154494346) is hexadecan-2-yl propanoate.
What is the SMILES notation for hexadecan-2-yl propanoate?
The canonical SMILES for hexadecan-2-yl propanoate is CCCCCCCCCCCCCCC(C)OC(=O)CC.
What is the InChIKey of hexadecan-2-yl propanoate?
The InChIKey is PUCSWECRODEPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)21-19(20)5-2/h18H,4-17H2,1-3H3.
What are the key properties of hexadecan-2-yl propanoate?
hexadecan-2-yl propanoate 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 hexadecan-2-yl propanoate is sourced from PubChem (CID 154494346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).