1-(4-butylphenyl)-3-chloropropane-1,2-diol

C13H19ClO2 — CID 171862284

IUPAC1-(4-butylphenyl)-3-chloropropane-1,2-diol
SMILESCCCCc1ccc(C(O)C(O)CCl)cc1
InChIInChI=1S/C13H19ClO2/c1-2-3-4-10-5-7-11(8-6-10)13(16)12(15)9-14/h5-8,12-13,15-16H,2-4,9H2,1H3
InChIKeyKYUHHPXNFHTHSS-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.66
Rot. Bonds6

About 1-(4-butylphenyl)-3-chloropropane-1,2-diol

1-(4-butylphenyl)-3-chloropropane-1,2-diol (PubChem CID 171862284) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-chloropropane-1,2-diol
PubChem CID171862284
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-(4-butylphenyl)-3-chloropropane-1,2-diol
SMILESCCCCc1ccc(C(O)C(O)CCl)cc1
InChIInChI=1S/C13H19ClO2/c1-2-3-4-10-5-7-11(8-6-10)13(16)12(15)9-14/h5-8,12-13,15-16H,2-4,9H2,1H3
InChIKeyKYUHHPXNFHTHSS-UHFFFAOYSA-N
XLogP2.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(4-butylphenyl)propane-1,2-diol
CID 170828276
4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid
CID 171862895
1-(4-butylphenyl)-2-phenylbutan-1-ol
CID 63427121
2-amino-1-(4-butylphenyl)-3-methylbutan-1-ol
CID 112512257
3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol
CID 171863238
1-(4-butylphenyl)butan-1-ol
CID 61088483
bis(4-tridecylphenyl)methanol
CID 139673626
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
bis(4-butylphenyl)methylphosphane
CID 90110025
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
2-amino-1-(4-butylphenyl)-4-(methylamino)butan-1-ol
CID 83921763

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(4-butylphenyl)-3-chloropropane-1,2-diol (CID 171862284) is 1-(4-butylphenyl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(4-butylphenyl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(4-butylphenyl)-3-chloropropane-1,2-diol is CCCCc1ccc(C(O)C(O)CCl)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-chloropropane-1,2-diol?
The InChIKey is KYUHHPXNFHTHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-2-3-4-10-5-7-11(8-6-10)13(16)12(15)9-14/h5-8,12-13,15-16H,2-4,9H2,1H3.
What are the key properties of 1-(4-butylphenyl)-3-chloropropane-1,2-diol?
1-(4-butylphenyl)-3-chloropropane-1,2-diol has a molecular weight of 242.75 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171862284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).