butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

C15H24O4 — CID 89136344

IUPACbutyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OCCCC)CC1
InChIInChI=1S/C15H24O4/c1-4-5-10-18-15(17)12-6-8-13(9-7-12)19-14(16)11(2)3/h12-13H,2,4-10H2,1,3H3
InChIKeyMSCSEIQAKTXPTO-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.01
Rot. Bonds6

About butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (PubChem CID 89136344) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
PubChem CID89136344
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namebutyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OCCCC)CC1
InChIInChI=1S/C15H24O4/c1-4-5-10-18-15(17)12-6-8-13(9-7-12)19-14(16)11(2)3/h12-13H,2,4-10H2,1,3H3
InChIKeyMSCSEIQAKTXPTO-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate 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

Tert-butyl 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
CID 58758068
(1-Ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
CID 58758069
1,1,1,3,3-Pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 117768006
[4-(2-Methylprop-2-enoyloxymethyl)cyclohexyl] 4,4,4-trifluorobutanoate
CID 124134895
3,3,4,4,5,5,5-Heptafluoropentyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 137432157
[2-Oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 137432159
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 137432370
(4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658321
(4-methylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658326
4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 20098006
Prop-2-enyl 4-(3-oxobutanoyloxy)cyclohexane-1-carboxylate
CID 20260696
Ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 20705511

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (CID 89136344) is butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is C=C(C)C(=O)OC1CCC(C(=O)OCCCC)CC1.
What is the InChIKey of butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The InChIKey is MSCSEIQAKTXPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-4-5-10-18-15(17)12-6-8-13(9-7-12)19-14(16)11(2)3/h12-13H,2,4-10H2,1,3H3.
What are the key properties of butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 89136344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).