hexadecyl 2-methylprop-2-enoate

C20H38O2 — CID 17235

IUPAChexadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3/h2,4-18H2,1,3H3
InChIKeyZNAOFAIBVOMLPV-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.59
Rot. Bonds16

About hexadecyl 2-methylprop-2-enoate

hexadecyl 2-methylprop-2-enoate (PubChem CID 17235) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is hexadecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehexadecyl 2-methylprop-2-enoate
PubChem CID17235
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Namehexadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3/h2,4-18H2,1,3H3
InChIKeyZNAOFAIBVOMLPV-UHFFFAOYSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.59
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 hexadecyl 2-methylprop-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

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-methylprop-2-enoate?
The IUPAC name of hexadecyl 2-methylprop-2-enoate (CID 17235) is hexadecyl 2-methylprop-2-enoate.
What is the SMILES notation for hexadecyl 2-methylprop-2-enoate?
The canonical SMILES for hexadecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 2-methylprop-2-enoate?
The InChIKey is ZNAOFAIBVOMLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3/h2,4-18H2,1,3H3.
What are the key properties of hexadecyl 2-methylprop-2-enoate?
hexadecyl 2-methylprop-2-enoate has a molecular weight of 310.52 g/mol, XLogP of 6.59, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 17235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).