4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol

C16H25ClO — CID 107559705

IUPAC4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol
SMILESCc1ccc(C(O)(CC(C)C)CC(C)C)cc1Cl
InChIInChI=1S/C16H25ClO/c1-11(2)9-16(18,10-12(3)4)14-7-6-13(5)15(17)8-14/h6-8,11-12,18H,9-10H2,1-5H3
InChIKeyNBGLDWHTDDMLJZ-UHFFFAOYSA-N
MW268.83 g/mol
LogP4.93
Rot. Bonds5

About 4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol

4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol (PubChem CID 107559705) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol
PubChem CID107559705
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol
SMILESCc1ccc(C(O)(CC(C)C)CC(C)C)cc1Cl
InChIInChI=1S/C16H25ClO/c1-11(2)9-16(18,10-12(3)4)14-7-6-13(5)15(17)8-14/h6-8,11-12,18H,9-10H2,1-5H3
InChIKeyNBGLDWHTDDMLJZ-UHFFFAOYSA-N
XLogP4.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol (CID 107559705) is 4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol is Cc1ccc(C(O)(CC(C)C)CC(C)C)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol?
The InChIKey is NBGLDWHTDDMLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-11(2)9-16(18,10-12(3)4)14-7-6-13(5)15(17)8-14/h6-8,11-12,18H,9-10H2,1-5H3.
What are the key properties of 4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol?
4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol has a molecular weight of 268.83 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-2,6-dimethylheptan-4-ol is sourced from PubChem (CID 107559705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).