3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol

C13H17ClO2 — CID 162101855

IUPAC3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol
SMILESCC#CC(O)c1ccccc1.OCCCCl
InChIInChI=1S/C10H10O.C3H7ClO/c1-2-6-10(11)9-7-4-3-5-8-9;4-2-1-3-5/h3-5,7-8,10-11H,1H3;5H,1-3H2
InChIKeyZEZLYMKBEPGUIX-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.35
Rot. Bonds3

About 3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol

3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol (PubChem CID 162101855) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol.

Molecular Properties

Compound Name3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol
PubChem CID162101855
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol
SMILESCC#CC(O)c1ccccc1.OCCCCl
InChIInChI=1S/C10H10O.C3H7ClO/c1-2-6-10(11)9-7-4-3-5-8-9;4-2-1-3-5/h3-5,7-8,10-11H,1H3;5H,1-3H2
InChIKeyZEZLYMKBEPGUIX-UHFFFAOYSA-N
XLogP2.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenylprop-1-yne-1,3-diol
CID 67894112
5-chloro-1-phenylpentan-1-ol
CID 14449235
3-ethylsulfanyl-1-phenylprop-2-yn-1-ol
CID 130122146
6-chloro-1-phenylhexan-1-ol
CID 10398289
(Z,1S,8R)-1,8-diphenyloct-4-en-2,6-diyne-1,8-diol
CID 11029274
(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol
CID 95737739
1,5-diphenylpent-2-yne-1,5-diol
CID 581819
1-phenyldecane-1,10-diol
CID 15255187
5-chloropentan-2-ylbenzene
CID 524354
4-hydroxy-4-phenylbut-2-ynoic acid
CID 71381701
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
(1R)-1,5-diphenylpent-2-yn-1-ol
CID 15880987

Frequently Asked Questions

What is the IUPAC name of 3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol?
The IUPAC name of 3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol (CID 162101855) is 3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol.
What is the SMILES notation for 3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol?
The canonical SMILES for 3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol is CC#CC(O)c1ccccc1.OCCCCl.
What is the InChIKey of 3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol?
The InChIKey is ZEZLYMKBEPGUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O.C3H7ClO/c1-2-6-10(11)9-7-4-3-5-8-9;4-2-1-3-5/h3-5,7-8,10-11H,1H3;5H,1-3H2.
What are the key properties of 3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol?
3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol has a molecular weight of 240.73 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol is sourced from PubChem (CID 162101855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).