4-(1-chloro-3-methylbutyl)phenol

C11H15ClO — CID 175072121

IUPAC4-(1-chloro-3-methylbutyl)phenol
SMILESCC(C)CC(Cl)c1ccc(O)cc1
InChIInChI=1S/C11H15ClO/c1-8(2)7-11(12)9-3-5-10(13)6-4-9/h3-6,8,11,13H,7H2,1-2H3
InChIKeyKLVFXCPHAQUMGZ-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.72
Rot. Bonds3

About 4-(1-chloro-3-methylbutyl)phenol

4-(1-chloro-3-methylbutyl)phenol (PubChem CID 175072121) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 4-(1-chloro-3-methylbutyl)phenol.

Molecular Properties

Compound Name4-(1-chloro-3-methylbutyl)phenol
PubChem CID175072121
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name4-(1-chloro-3-methylbutyl)phenol
SMILESCC(C)CC(Cl)c1ccc(O)cc1
InChIInChI=1S/C11H15ClO/c1-8(2)7-11(12)9-3-5-10(13)6-4-9/h3-6,8,11,13H,7H2,1-2H3
InChIKeyKLVFXCPHAQUMGZ-UHFFFAOYSA-N
XLogP3.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-chloro-3-methylbutyl)-4-(2-methylpropyl)benzene
CID 63430577
4-(3-methyl-1-sulfanylbutyl)phenol
CID 144560583
4-[(1R)-1-amino-3-methylbutyl]phenol
CID 130812675
4-(4,6-dimethylheptan-2-yl)phenol
CID 6427088
1-butyl-4-(1-chloro-3-methylbutyl)benzene
CID 63431905
4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116
4-[1-(4-methoxyphenyl)-3-methylbutyl]phenol
CID 57159301
methane;4-propan-2-ylphenol
CID 159328733
4-(1-chloro-2-phenylethyl)phenol;sulfane
CID 67803217
4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene
CID 63433848
4-[4-[1-(4-hydroxyphenyl)-3-methylpentyl]phenyl]phenol
CID 139952288
4-[(1R)-1-fluoroethyl]phenol
CID 124547590

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-3-methylbutyl)phenol?
The IUPAC name of 4-(1-chloro-3-methylbutyl)phenol (CID 175072121) is 4-(1-chloro-3-methylbutyl)phenol.
What is the SMILES notation for 4-(1-chloro-3-methylbutyl)phenol?
The canonical SMILES for 4-(1-chloro-3-methylbutyl)phenol is CC(C)CC(Cl)c1ccc(O)cc1.
What is the InChIKey of 4-(1-chloro-3-methylbutyl)phenol?
The InChIKey is KLVFXCPHAQUMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-8(2)7-11(12)9-3-5-10(13)6-4-9/h3-6,8,11,13H,7H2,1-2H3.
What are the key properties of 4-(1-chloro-3-methylbutyl)phenol?
4-(1-chloro-3-methylbutyl)phenol has a molecular weight of 198.69 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-3-methylbutyl)phenol is sourced from PubChem (CID 175072121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).