4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol

C14H13ClO — CID 139260560

IUPAC4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol
SMILESC#CCC(O)(C(C)=C=C)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClO/c1-4-10-14(16,11(3)5-2)12-6-8-13(15)9-7-12/h1,6-9,16H,2,10H2,3H3
InChIKeyVCJKZKCTCAUFIZ-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.28
Rot. Bonds3

About 4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol

4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol (PubChem CID 139260560) has the molecular formula C14H13ClO and a molecular weight of 232.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol
PubChem CID139260560
Molecular FormulaC14H13ClO
Molecular Weight232.71 g/mol
Exact Mass232.07
IUPAC Name4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol
SMILESC#CCC(O)(C(C)=C=C)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClO/c1-4-10-14(16,11(3)5-2)12-6-8-13(15)9-7-12/h1,6-9,16H,2,10H2,3H3
InChIKeyVCJKZKCTCAUFIZ-UHFFFAOYSA-N
XLogP3.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol (CID 139260560) is 4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol is C#CCC(O)(C(C)=C=C)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol?
The InChIKey is VCJKZKCTCAUFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO/c1-4-10-14(16,11(3)5-2)12-6-8-13(15)9-7-12/h1,6-9,16H,2,10H2,3H3.
What are the key properties of 4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol?
4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol has a molecular weight of 232.71 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol is sourced from PubChem (CID 139260560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).