3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C21H34O4 — CID 163620581

IUPAC3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCCCOC(=O)C1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C21H34O4/c1-15(2)20(22)24-13-4-14-25-21(23)19-11-9-18(10-12-19)17-7-5-16(3)6-8-17/h16-19H,1,4-14H2,2-3H3
InChIKeyHNTCQXVGHPKCLQ-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.67
Rot. Bonds7

About 3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 163620581) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID163620581
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCCCOC(=O)C1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C21H34O4/c1-15(2)20(22)24-13-4-14-25-21(23)19-11-9-18(10-12-19)17-7-5-16(3)6-8-17/h16-19H,1,4-14H2,2-3H3
InChIKeyHNTCQXVGHPKCLQ-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.67
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'}

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Related Compounds

methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate
CID 155644210
4-bromobutyl 4-methylcyclohexane-1-carboxylate
CID 143676198
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate
CID 163933560
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
[3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 165055517
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
hydroxymethyl 4-methylcyclohexane-1-carboxylate
CID 137371727

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 163620581) is 3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is C=C(C)C(=O)OCCCOC(=O)C1CCC(C2CCC(C)CC2)CC1.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is HNTCQXVGHPKCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-15(2)20(22)24-13-4-14-25-21(23)19-11-9-18(10-12-19)17-7-5-16(3)6-8-17/h16-19H,1,4-14H2,2-3H3.
What are the key properties of 3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 163620581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).