2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene

C20H33Cl — CID 142672849

IUPAC2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene
SMILESC/C=C(\C)CC(Cl)/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H33Cl/c1-7-15(2)13-18(21)14-16(3)10-11-19-17(4)9-8-12-20(19,5)6/h7,14,18H,8-13H2,1-6H3/b15-7+,16-14+
InChIKeyDWCROWYQPZKMJU-AEQQXRABSA-N
MW308.94 g/mol
LogP7.20
Rot. Bonds6

About 2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene

2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene (PubChem CID 142672849) has the molecular formula C20H33Cl and a molecular weight of 308.94 g/mol. Its IUPAC name is 2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene
PubChem CID142672849
Molecular FormulaC20H33Cl
Molecular Weight308.94 g/mol
Exact Mass308.23
IUPAC Name2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene
SMILESC/C=C(\C)CC(Cl)/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H33Cl/c1-7-15(2)13-18(21)14-16(3)10-11-19-17(4)9-8-12-20(19,5)6/h7,14,18H,8-13H2,1-6H3/b15-7+,16-14+
InChIKeyDWCROWYQPZKMJU-AEQQXRABSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.94
LogP ≤ 57.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene (CID 142672849) is 2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene is C/C=C(\C)CC(Cl)/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene?
The InChIKey is DWCROWYQPZKMJU-AEQQXRABSA-N. The full InChI is InChI=1S/C20H33Cl/c1-7-15(2)13-18(21)14-16(3)10-11-19-17(4)9-8-12-20(19,5)6/h7,14,18H,8-13H2,1-6H3/b15-7+,16-14+.
What are the key properties of 2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene?
2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 308.94 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,7E)-5-chloro-3,7-dimethylnona-3,7-dienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 142672849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).