(2-octadecylcyclohexyl) 2-methylprop-2-enoate

C28H52O2 — CID 141237308

IUPAC(2-octadecylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24-27(26)30-28(29)25(2)3/h26-27H,2,4-24H2,1,3H3
InChIKeyQIPYIQPPQJLWKL-UHFFFAOYSA-N
MW420.72 g/mol
LogP9.32
Rot. Bonds19

About (2-octadecylcyclohexyl) 2-methylprop-2-enoate

(2-octadecylcyclohexyl) 2-methylprop-2-enoate (PubChem CID 141237308) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is (2-octadecylcyclohexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-octadecylcyclohexyl) 2-methylprop-2-enoate
PubChem CID141237308
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name(2-octadecylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24-27(26)30-28(29)25(2)3/h26-27H,2,4-24H2,1,3H3
InChIKeyQIPYIQPPQJLWKL-UHFFFAOYSA-N
XLogP9.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 59.32
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 (2-octadecylcyclohexyl) 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

[2-(2-methylprop-2-enoyloxy)cyclohexyl] decanoate
CID 71388892
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
(3-decylcyclohexyl) 2-methylprop-2-enoate
CID 141237299
[2-(3-methylpent-4-enyl)cyclohexyl] 2-methylprop-2-enoate
CID 174477656
sodium;hydride;(2-pentylcyclobutyl) acetate
CID 175295819
(4-butylcyclohexyl) 2-methylprop-2-enoate
CID 19083728
[(1R,2S)-2-(3-hydroxypropyl)cyclohexyl] acetate
CID 15183497
(2-propylcyclohexyl) propanoate
CID 101311520
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate
CID 18400373
1-decyl-2-methylcyclohexane
CID 123746851
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
1-octyl-2-pentylcyclopentane
CID 170668279

Frequently Asked Questions

What is the IUPAC name of (2-octadecylcyclohexyl) 2-methylprop-2-enoate?
The IUPAC name of (2-octadecylcyclohexyl) 2-methylprop-2-enoate (CID 141237308) is (2-octadecylcyclohexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-octadecylcyclohexyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-octadecylcyclohexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCC1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-octadecylcyclohexyl) 2-methylprop-2-enoate?
The InChIKey is QIPYIQPPQJLWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24-27(26)30-28(29)25(2)3/h26-27H,2,4-24H2,1,3H3.
What are the key properties of (2-octadecylcyclohexyl) 2-methylprop-2-enoate?
(2-octadecylcyclohexyl) 2-methylprop-2-enoate has a molecular weight of 420.72 g/mol, XLogP of 9.32, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octadecylcyclohexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 141237308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).