(5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene

C23H31Cl — CID 155111564

IUPAC(5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene
SMILESC=C(C)c1ccc(C2=CCC(Cl)(CC)/C(=C\CCC)C2(C)C)cc1
InChIInChI=1S/C23H31Cl/c1-7-9-10-21-22(5,6)20(15-16-23(21,24)8-2)19-13-11-18(12-14-19)17(3)4/h10-15H,3,7-9,16H2,1-2,4-6H3/b21-10-
InChIKeyRJPDYWDPZYYBCN-FBHDLOMBSA-N
MW342.95 g/mol
LogP7.65
Rot. Bonds5

About (5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene

(5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene (PubChem CID 155111564) has the molecular formula C23H31Cl and a molecular weight of 342.95 g/mol. Its IUPAC name is (5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene.

Molecular Properties

Compound Name(5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene
PubChem CID155111564
Molecular FormulaC23H31Cl
Molecular Weight342.95 g/mol
Exact Mass342.21
IUPAC Name(5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene
SMILESC=C(C)c1ccc(C2=CCC(Cl)(CC)/C(=C\CCC)C2(C)C)cc1
InChIInChI=1S/C23H31Cl/c1-7-9-10-21-22(5,6)20(15-16-23(21,24)8-2)19-13-11-18(12-14-19)17(3)4/h10-15H,3,7-9,16H2,1-2,4-6H3/b21-10-
InChIKeyRJPDYWDPZYYBCN-FBHDLOMBSA-N
XLogP7.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.95
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 6295
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CID 7390
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Dodecylbenzene
CID 31237
1-Ethyl-4-Methylbenzene
CID 12160
1,4-Di-tert-butylbenzene
CID 13895
tert-Amylbenzene
CID 16295
(2.2)Paracyclophane
CID 74210
4-tert-Butylstyrene
CID 15627
Undecylbenzene
CID 23194
1,1'-(1,1-Dimethyl-3-methylene-1,3-propanediyl)bisbenzene
CID 80715

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene?
The IUPAC name of (5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene (CID 155111564) is (5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene.
What is the SMILES notation for (5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene?
The canonical SMILES for (5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene is C=C(C)c1ccc(C2=CCC(Cl)(CC)/C(=C\CCC)C2(C)C)cc1.
What is the InChIKey of (5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene?
The InChIKey is RJPDYWDPZYYBCN-FBHDLOMBSA-N. The full InChI is InChI=1S/C23H31Cl/c1-7-9-10-21-22(5,6)20(15-16-23(21,24)8-2)19-13-11-18(12-14-19)17(3)4/h10-15H,3,7-9,16H2,1-2,4-6H3/b21-10-.
What are the key properties of (5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene?
(5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene has a molecular weight of 342.95 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-butylidene-4-chloro-4-ethyl-6,6-dimethyl-1-(4-prop-1-en-2-ylphenyl)cyclohexene is sourced from PubChem (CID 155111564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).