[4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate

C29H40O9 — CID 140713471

IUPAC[4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=CC(=O)OC1CC(C(=O)OC2CCC(C3CCC(OC)CC3)CC2)CC(OC(=O)C=C)C1OC(=O)C=C
InChIInChI=1S/C29H40O9/c1-5-25(30)36-23-16-20(17-24(37-26(31)6-2)28(23)38-27(32)7-3)29(33)35-22-14-10-19(11-15-22)18-8-12-21(34-4)13-9-18/h5-7,18-24,28H,1-3,8-17H2,4H3
InChIKeyGAVIRQWKCQPXIN-UHFFFAOYSA-N
MW532.63 g/mol
LogP4.00
Rot. Bonds10

About [4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate

[4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate (PubChem CID 140713471) has the molecular formula C29H40O9 and a molecular weight of 532.63 g/mol. Its IUPAC name is [4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate
PubChem CID140713471
Molecular FormulaC29H40O9
Molecular Weight532.63 g/mol
Exact Mass532.27
IUPAC Name[4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=CC(=O)OC1CC(C(=O)OC2CCC(C3CCC(OC)CC3)CC2)CC(OC(=O)C=C)C1OC(=O)C=C
InChIInChI=1S/C29H40O9/c1-5-25(30)36-23-16-20(17-24(37-26(31)6-2)28(23)38-27(32)7-3)29(33)35-22-14-10-19(11-15-22)18-8-12-21(34-4)13-9-18/h5-7,18-24,28H,1-3,8-17H2,4H3
InChIKeyGAVIRQWKCQPXIN-UHFFFAOYSA-N
XLogP4.00
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

CID 159294157
CID 159294157
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate
CID 20727671
(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 20727718
[4-[diethyl-(4-prop-2-enoyloxycyclohexanecarbonyl)germyl]carbonylcyclohexyl] prop-2-enoate
CID 140658540
[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 20730861
(4-ethoxycyclohexyl) 4-methoxycyclohexane-1-carboxylate
CID 145123697
(12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 59060410
4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 146262477
[4-(hydroxymethyl)cyclohexyl] prop-2-enoate
CID 135259704
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
(4-methoxycyclohexyl)oxymethyl prop-2-enoate
CID 146620066
[(4Z,8Z)-12-methoxycyclododeca-4,8-dien-1-yl] prop-2-enoate
CID 70451951

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate (CID 140713471) is [4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate is C=CC(=O)OC1CC(C(=O)OC2CCC(C3CCC(OC)CC3)CC2)CC(OC(=O)C=C)C1OC(=O)C=C.
What is the InChIKey of [4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate?
The InChIKey is GAVIRQWKCQPXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O9/c1-5-25(30)36-23-16-20(17-24(37-26(31)6-2)28(23)38-27(32)7-3)29(33)35-22-14-10-19(11-15-22)18-8-12-21(34-4)13-9-18/h5-7,18-24,28H,1-3,8-17H2,4H3.
What are the key properties of [4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate?
[4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate has a molecular weight of 532.63 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 140713471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).