1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene

C14H17ClO — CID 102046770

IUPAC1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene
SMILESCOc1ccc(C/C=C/C(Cl)=C(C)C)cc1
InChIInChI=1S/C14H17ClO/c1-11(2)14(15)6-4-5-12-7-9-13(16-3)10-8-12/h4,6-10H,5H2,1-3H3/b6-4+
InChIKeyVYTQCKXOOTYEHY-GQCTYLIASA-N
MW236.74 g/mol
LogP4.33
Rot. Bonds4

About 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene

1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene (PubChem CID 102046770) has the molecular formula C14H17ClO and a molecular weight of 236.74 g/mol. Its IUPAC name is 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene
PubChem CID102046770
Molecular FormulaC14H17ClO
Molecular Weight236.74 g/mol
Exact Mass236.10
IUPAC Name1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene
SMILESCOc1ccc(C/C=C/C(Cl)=C(C)C)cc1
InChIInChI=1S/C14H17ClO/c1-11(2)14(15)6-4-5-12-7-9-13(16-3)10-8-12/h4,6-10H,5H2,1-3H3/b6-4+
InChIKeyVYTQCKXOOTYEHY-GQCTYLIASA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene?
The IUPAC name of 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene (CID 102046770) is 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene?
The canonical SMILES for 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene is COc1ccc(C/C=C/C(Cl)=C(C)C)cc1.
What is the InChIKey of 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene?
The InChIKey is VYTQCKXOOTYEHY-GQCTYLIASA-N. The full InChI is InChI=1S/C14H17ClO/c1-11(2)14(15)6-4-5-12-7-9-13(16-3)10-8-12/h4,6-10H,5H2,1-3H3/b6-4+.
What are the key properties of 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene?
1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene has a molecular weight of 236.74 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methoxybenzene is sourced from PubChem (CID 102046770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).