1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene

C22H25Cl — CID 134172477

IUPAC1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene
SMILESC=C=C1C(CC)CCC(=C)C1c1c(Cl)cc(C#CC)cc1CC
InChIInChI=1S/C22H25Cl/c1-6-10-16-13-18(8-3)22(20(23)14-16)21-15(5)11-12-17(7-2)19(21)9-4/h13-14,17,21H,4-5,7-8,11-12H2,1-3H3
InChIKeyYZWLHNHRQURTTC-UHFFFAOYSA-N
MW324.90 g/mol
LogP6.44
Rot. Bonds3

About 1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene

1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene (PubChem CID 134172477) has the molecular formula C22H25Cl and a molecular weight of 324.90 g/mol. Its IUPAC name is 1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene.

Molecular Properties

Compound Name1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene
PubChem CID134172477
Molecular FormulaC22H25Cl
Molecular Weight324.90 g/mol
Exact Mass324.16
IUPAC Name1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene
SMILESC=C=C1C(CC)CCC(=C)C1c1c(Cl)cc(C#CC)cc1CC
InChIInChI=1S/C22H25Cl/c1-6-10-16-13-18(8-3)22(20(23)14-16)21-15(5)11-12-17(7-2)19(21)9-4/h13-14,17,21H,4-5,7-8,11-12H2,1-3H3
InChIKeyYZWLHNHRQURTTC-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.90
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene?
The IUPAC name of 1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene (CID 134172477) is 1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene.
What is the SMILES notation for 1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene?
The canonical SMILES for 1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene is C=C=C1C(CC)CCC(=C)C1c1c(Cl)cc(C#CC)cc1CC.
What is the InChIKey of 1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene?
The InChIKey is YZWLHNHRQURTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl/c1-6-10-16-13-18(8-3)22(20(23)14-16)21-15(5)11-12-17(7-2)19(21)9-4/h13-14,17,21H,4-5,7-8,11-12H2,1-3H3.
What are the key properties of 1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene?
1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene has a molecular weight of 324.90 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene is sourced from PubChem (CID 134172477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).