2-(3-chlorophenyl)hex-5-yn-2-ol

C12H13ClO — CID 63656673

IUPAC2-(3-chlorophenyl)hex-5-yn-2-ol
SMILESC#CCCC(C)(O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO/c1-3-4-8-12(2,14)10-6-5-7-11(13)9-10/h1,5-7,9,14H,4,8H2,2H3
InChIKeyDVDNHSDBGOTXMC-UHFFFAOYSA-N
MW208.69 g/mol
LogP2.96
Rot. Bonds3

About 2-(3-chlorophenyl)hex-5-yn-2-ol

2-(3-chlorophenyl)hex-5-yn-2-ol (PubChem CID 63656673) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 2-(3-chlorophenyl)hex-5-yn-2-ol.

Molecular Properties

Compound Name2-(3-chlorophenyl)hex-5-yn-2-ol
PubChem CID63656673
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name2-(3-chlorophenyl)hex-5-yn-2-ol
SMILESC#CCCC(C)(O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO/c1-3-4-8-12(2,14)10-6-5-7-11(13)9-10/h1,5-7,9,14H,4,8H2,2H3
InChIKeyDVDNHSDBGOTXMC-UHFFFAOYSA-N
XLogP2.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 93299128
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2-(3-chlorophenyl)but-3-yn-2-ol
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CID 82919978
1-(2-bromophenyl)-2-(3-chlorophenyl)propan-2-ol
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1-(2-chloro-3-fluorophenyl)-2-(3-chlorophenyl)propan-2-ol
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2-(3-chlorophenyl)-1-(2-methoxyethylamino)propan-2-ol
CID 62772834

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)hex-5-yn-2-ol?
The IUPAC name of 2-(3-chlorophenyl)hex-5-yn-2-ol (CID 63656673) is 2-(3-chlorophenyl)hex-5-yn-2-ol.
What is the SMILES notation for 2-(3-chlorophenyl)hex-5-yn-2-ol?
The canonical SMILES for 2-(3-chlorophenyl)hex-5-yn-2-ol is C#CCCC(C)(O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)hex-5-yn-2-ol?
The InChIKey is DVDNHSDBGOTXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-3-4-8-12(2,14)10-6-5-7-11(13)9-10/h1,5-7,9,14H,4,8H2,2H3.
What are the key properties of 2-(3-chlorophenyl)hex-5-yn-2-ol?
2-(3-chlorophenyl)hex-5-yn-2-ol has a molecular weight of 208.69 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)hex-5-yn-2-ol is sourced from PubChem (CID 63656673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).