(4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate

C27H38O4 — CID 18658290

IUPAC(4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C2CCC(C(=O)Oc3ccc(CCCC)cc3)CC2)CC1
InChIInChI=1S/C27H38O4/c1-3-5-7-20-8-16-25(17-9-20)31-27(29)23-12-10-21(11-13-23)22-14-18-24(19-15-22)30-26(28)6-4-2/h4,6,8-9,16-17,21-24H,3,5,7,10-15,18-19H2,1-2H3/b6-4+
InChIKeyXDBFGESKAAXSPY-GQCTYLIASA-N
MW426.60 g/mol
LogP6.42
Rot. Bonds8

About (4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate

(4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate (PubChem CID 18658290) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is (4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
PubChem CID18658290
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name(4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C2CCC(C(=O)Oc3ccc(CCCC)cc3)CC2)CC1
InChIInChI=1S/C27H38O4/c1-3-5-7-20-8-16-25(17-9-20)31-27(29)23-12-10-21(11-13-23)22-14-18-24(19-15-22)30-26(28)6-4-2/h4,6,8-9,16-17,21-24H,3,5,7,10-15,18-19H2,1-2H3/b6-4+
InChIKeyXDBFGESKAAXSPY-GQCTYLIASA-N
XLogP6.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658334
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
CID 159386596
CID 159386596
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57082705
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
[4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139870113
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
(4-butylphenyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57220026
bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 142377352
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate (CID 18658290) is (4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C2CCC(C(=O)Oc3ccc(CCCC)cc3)CC2)CC1.
What is the InChIKey of (4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is XDBFGESKAAXSPY-GQCTYLIASA-N. The full InChI is InChI=1S/C27H38O4/c1-3-5-7-20-8-16-25(17-9-20)31-27(29)23-12-10-21(11-13-23)22-14-18-24(19-15-22)30-26(28)6-4-2/h4,6,8-9,16-17,21-24H,3,5,7,10-15,18-19H2,1-2H3/b6-4+.
What are the key properties of (4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
(4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 426.60 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18658290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).