[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol

C12H15ClO — CID 170499067

IUPAC[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol
SMILESCc1cc(CO)ccc1C=CCCCl
InChIInChI=1S/C12H15ClO/c1-10-8-11(9-14)5-6-12(10)4-2-3-7-13/h2,4-6,8,14H,3,7,9H2,1H3
InChIKeyMOLHHHJPXYEVMF-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.13
Rot. Bonds4

About [4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol

[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol (PubChem CID 170499067) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is [4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol.

Molecular Properties

Compound Name[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol
PubChem CID170499067
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol
SMILESCc1cc(CO)ccc1C=CCCCl
InChIInChI=1S/C12H15ClO/c1-10-8-11(9-14)5-6-12(10)4-2-3-7-13/h2,4-6,8,14H,3,7,9H2,1H3
InChIKeyMOLHHHJPXYEVMF-UHFFFAOYSA-N
XLogP3.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol?
The IUPAC name of [4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol (CID 170499067) is [4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol.
What is the SMILES notation for [4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol?
The canonical SMILES for [4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol is Cc1cc(CO)ccc1C=CCCCl.
What is the InChIKey of [4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol?
The InChIKey is MOLHHHJPXYEVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-10-8-11(9-14)5-6-12(10)4-2-3-7-13/h2,4-6,8,14H,3,7,9H2,1H3.
What are the key properties of [4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol?
[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol has a molecular weight of 210.70 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol is sourced from PubChem (CID 170499067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).