1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol

C13H19ClO2 — CID 115000273

IUPAC1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol
SMILESCC(C)OCCC(O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H19ClO2/c1-10(2)16-7-6-13(15)9-11-4-3-5-12(14)8-11/h3-5,8,10,13,15H,6-7,9H2,1-2H3
InChIKeyZCZMXKLXFFVSBI-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.06
Rot. Bonds6

About 1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol

1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol (PubChem CID 115000273) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol
PubChem CID115000273
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol
SMILESCC(C)OCCC(O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H19ClO2/c1-10(2)16-7-6-13(15)9-11-4-3-5-12(14)8-11/h3-5,8,10,13,15H,6-7,9H2,1-2H3
InChIKeyZCZMXKLXFFVSBI-UHFFFAOYSA-N
XLogP3.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-5-methoxyhexan-2-ol
CID 105076733
1-(3-chlorophenyl)-5-methoxypentan-2-ol
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1-(3-chlorophenyl)-4-phenoxybutan-2-ol
CID 60798521
1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol
CID 63900166
(2R)-1-[(3-chlorophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 94611679
1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 63016982
1-(3-chlorophenyl)-4-(2-methylphenyl)butan-2-ol
CID 63016247
1-[2-(3-chlorophenyl)ethylamino]-3-propan-2-yloxypropan-2-ol
CID 164906466
1-(3-chlorophenyl)-4-methylpent-4-en-2-ol
CID 79178681
3-amino-1-(3-chlorophenyl)butan-2-ol
CID 82397554
3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol
CID 62914608
1-(3-chlorophenyl)-3-methylhexan-2-ol
CID 63017925

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol?
The IUPAC name of 1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol (CID 115000273) is 1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol.
What is the SMILES notation for 1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol?
The canonical SMILES for 1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol is CC(C)OCCC(O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol?
The InChIKey is ZCZMXKLXFFVSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-10(2)16-7-6-13(15)9-11-4-3-5-12(14)8-11/h3-5,8,10,13,15H,6-7,9H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol?
1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol has a molecular weight of 242.75 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol is sourced from PubChem (CID 115000273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).