octadecan-6-yl prop-2-enoate

C21H40O2 — CID 91523695

IUPACoctadecan-6-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)CCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-4-7-9-10-11-12-13-14-15-17-19-20(18-16-8-5-2)23-21(22)6-3/h6,20H,3-5,7-19H2,1-2H3
InChIKeyPPEHKYXXVKIUCV-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds17

About octadecan-6-yl prop-2-enoate

octadecan-6-yl prop-2-enoate (PubChem CID 91523695) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is octadecan-6-yl prop-2-enoate.

Molecular Properties

Compound Nameoctadecan-6-yl prop-2-enoate
PubChem CID91523695
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Nameoctadecan-6-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)CCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-4-7-9-10-11-12-13-14-15-17-19-20(18-16-8-5-2)23-21(22)6-3/h6,20H,3-5,7-19H2,1-2H3
InChIKeyPPEHKYXXVKIUCV-UHFFFAOYSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze octadecan-6-yl prop-2-enoate 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

heptadecan-8-yl prop-2-enoate
CID 121420657
tridecan-5-yl prop-2-enoate
CID 141073146
pentadecan-4-yl prop-2-enoate
CID 543287
dodecan-3-yl prop-2-enoate
CID 543279
6-prop-2-enoyloxydodecyl prop-2-enoate
CID 151920559
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
3-prop-2-enoyloxypentadecanoic acid
CID 57233107
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
ethanol;octan-3-yl prop-2-enoate
CID 158914224
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865

Frequently Asked Questions

What is the IUPAC name of octadecan-6-yl prop-2-enoate?
The IUPAC name of octadecan-6-yl prop-2-enoate (CID 91523695) is octadecan-6-yl prop-2-enoate.
What is the SMILES notation for octadecan-6-yl prop-2-enoate?
The canonical SMILES for octadecan-6-yl prop-2-enoate is C=CC(=O)OC(CCCCC)CCCCCCCCCCCC.
What is the InChIKey of octadecan-6-yl prop-2-enoate?
The InChIKey is PPEHKYXXVKIUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-7-9-10-11-12-13-14-15-17-19-20(18-16-8-5-2)23-21(22)6-3/h6,20H,3-5,7-19H2,1-2H3.
What are the key properties of octadecan-6-yl prop-2-enoate?
octadecan-6-yl prop-2-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-6-yl prop-2-enoate is sourced from PubChem (CID 91523695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).