3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate

C25H40O4 — CID 89276186

IUPAC3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1CCC(C2(C)CCC(CCCOC(=O)C=C)CC2)CC1
InChIInChI=1S/C25H40O4/c1-4-23(26)28-18-6-8-20-10-12-22(13-11-20)25(3)16-14-21(15-17-25)9-7-19-29-24(27)5-2/h4-5,20-22H,1-2,6-19H2,3H3
InChIKeyWJWNCJCUUYFIEH-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.01
Rot. Bonds11

About 3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate

3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate (PubChem CID 89276186) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
PubChem CID89276186
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1CCC(C2(C)CCC(CCCOC(=O)C=C)CC2)CC1
InChIInChI=1S/C25H40O4/c1-4-23(26)28-18-6-8-20-10-12-22(13-11-20)25(3)16-14-21(15-17-25)9-7-19-29-24(27)5-2/h4-5,20-22H,1-2,6-19H2,3H3
InChIKeyWJWNCJCUUYFIEH-UHFFFAOYSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.01
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 3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate with MolForge

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Related Compounds

3-(4-cyclohexylcyclohexyl)propyl prop-2-enoate
CID 70268228
2-[4-butyl-1-(2-prop-2-enoyloxyethyl)cyclohexyl]ethyl prop-2-enoate
CID 129143051
3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate
CID 141157724
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate
CID 102248229
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate
CID 175415960
cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 21461607
[(2R,3R)-3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 67660691
[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70118742
[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate
CID 89075363
3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate
CID 59309314
2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
CID 89033561

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate?
The IUPAC name of 3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate (CID 89276186) is 3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate is C=CC(=O)OCCCC1CCC(C2(C)CCC(CCCOC(=O)C=C)CC2)CC1.
What is the InChIKey of 3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate?
The InChIKey is WJWNCJCUUYFIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-23(26)28-18-6-8-20-10-12-22(13-11-20)25(3)16-14-21(15-17-25)9-7-19-29-24(27)5-2/h4-5,20-22H,1-2,6-19H2,3H3.
What are the key properties of 3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate?
3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate has a molecular weight of 404.59 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate is sourced from PubChem (CID 89276186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).