[3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal

C32H49ClO4 — CID 155716279

IUPAC[3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal
SMILESC=CC=O.CCCC1CCC(C2CCC(C(=O)Oc3ccc(CCCCCCOC)c(Cl)c3)CC2)CC1
InChIInChI=1S/C29H45ClO3.C3H4O/c1-3-8-22-10-12-23(13-11-22)24-14-16-26(17-15-24)29(31)33-27-19-18-25(28(30)21-27)9-6-4-5-7-20-32-2;1-2-3-4/h18-19,21-24,26H,3-17,20H2,1-2H3;2-3H,1H2
InChIKeyXXOVOAMMOUCABR-UHFFFAOYSA-N
MW533.19 g/mol
LogP8.78
Rot. Bonds13

About [3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal

[3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal (PubChem CID 155716279) has the molecular formula C32H49ClO4 and a molecular weight of 533.19 g/mol. Its IUPAC name is [3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal.

Molecular Properties

Compound Name[3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal
PubChem CID155716279
Molecular FormulaC32H49ClO4
Molecular Weight533.19 g/mol
Exact Mass532.33
IUPAC Name[3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal
SMILESC=CC=O.CCCC1CCC(C2CCC(C(=O)Oc3ccc(CCCCCCOC)c(Cl)c3)CC2)CC1
InChIInChI=1S/C29H45ClO3.C3H4O/c1-3-8-22-10-12-23(13-11-22)24-14-16-26(17-15-24)29(31)33-27-19-18-25(28(30)21-27)9-6-4-5-7-20-32-2;1-2-3-4/h18-19,21-24,26H,3-17,20H2,1-2H3;2-3H,1H2
InChIKeyXXOVOAMMOUCABR-UHFFFAOYSA-N
XLogP8.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.19
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal with MolForge

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Related Compounds

[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 155716278
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376059
bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 142377352
[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59281735
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
CID 70559218
[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59695730

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal?
The IUPAC name of [3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal (CID 155716279) is [3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal.
What is the SMILES notation for [3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal?
The canonical SMILES for [3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal is C=CC=O.CCCC1CCC(C2CCC(C(=O)Oc3ccc(CCCCCCOC)c(Cl)c3)CC2)CC1.
What is the InChIKey of [3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal?
The InChIKey is XXOVOAMMOUCABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45ClO3.C3H4O/c1-3-8-22-10-12-23(13-11-22)24-14-16-26(17-15-24)29(31)33-27-19-18-25(28(30)21-27)9-6-4-5-7-20-32-2;1-2-3-4/h18-19,21-24,26H,3-17,20H2,1-2H3;2-3H,1H2.
What are the key properties of [3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal?
[3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal has a molecular weight of 533.19 g/mol, XLogP of 8.78, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal is sourced from PubChem (CID 155716279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).