hexadecan-4-yl 2-methylprop-2-enoate

C20H38O2 — CID 172709828

IUPAChexadecan-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)CCCCCCCCCCCC
InChIInChI=1S/C20H38O2/c1-5-7-8-9-10-11-12-13-14-15-17-19(16-6-2)22-20(21)18(3)4/h19H,3,5-17H2,1-2,4H3
InChIKeyFCDBGVKBTVRZRZ-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.59
Rot. Bonds15

About hexadecan-4-yl 2-methylprop-2-enoate

hexadecan-4-yl 2-methylprop-2-enoate (PubChem CID 172709828) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is hexadecan-4-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehexadecan-4-yl 2-methylprop-2-enoate
PubChem CID172709828
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Namehexadecan-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)CCCCCCCCCCCC
InChIInChI=1S/C20H38O2/c1-5-7-8-9-10-11-12-13-14-15-17-19(16-6-2)22-20(21)18(3)4/h19H,3,5-17H2,1-2,4H3
InChIKeyFCDBGVKBTVRZRZ-UHFFFAOYSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
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 hexadecan-4-yl 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

Related Compounds

decan-4-yl 2-methylprop-2-enoate
CID 22149421
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
1-trimethoxysilylundecan-3-yl 2-methylprop-2-enoate
CID 22715444
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
2,17-dimethyloctadecan-9-yl 2-methylprop-2-enoate
CID 142686582
1-dimethoxysilyldodecan-2-yl 2-methylprop-2-enoate
CID 175175896
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate
CID 150601683
8-ethyldodecan-6-yl 2-methylprop-2-enoate
CID 18995565

Frequently Asked Questions

What is the IUPAC name of hexadecan-4-yl 2-methylprop-2-enoate?
The IUPAC name of hexadecan-4-yl 2-methylprop-2-enoate (CID 172709828) is hexadecan-4-yl 2-methylprop-2-enoate.
What is the SMILES notation for hexadecan-4-yl 2-methylprop-2-enoate?
The canonical SMILES for hexadecan-4-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)CCCCCCCCCCCC.
What is the InChIKey of hexadecan-4-yl 2-methylprop-2-enoate?
The InChIKey is FCDBGVKBTVRZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-5-7-8-9-10-11-12-13-14-15-17-19(16-6-2)22-20(21)18(3)4/h19H,3,5-17H2,1-2,4H3.
What are the key properties of hexadecan-4-yl 2-methylprop-2-enoate?
hexadecan-4-yl 2-methylprop-2-enoate has a molecular weight of 310.52 g/mol, XLogP of 6.59, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-4-yl 2-methylprop-2-enoate is sourced from PubChem (CID 172709828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).