3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol

C16H25ClO — CID 155261588

IUPAC3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol
SMILESCC(C)C(O)(CCC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H25ClO/c1-12(2)16(18,11-10-15(3,4)5)13-6-8-14(17)9-7-13/h6-9,12,18H,10-11H2,1-5H3
InChIKeyHELZNXVLNBKFKD-UHFFFAOYSA-N
MW268.83 g/mol
LogP5.01
Rot. Bonds4

About 3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol

3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol (PubChem CID 155261588) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol
PubChem CID155261588
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol
SMILESCC(C)C(O)(CCC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H25ClO/c1-12(2)16(18,11-10-15(3,4)5)13-6-8-14(17)9-7-13/h6-9,12,18H,10-11H2,1-5H3
InChIKeyHELZNXVLNBKFKD-UHFFFAOYSA-N
XLogP5.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.83
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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(1S)-1-(4-chlorophenyl)-1-fluoroethanol
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4-[4-(4-chlorophenyl)phenyl]-4-hydroxypentanenitrile
CID 21396505
1-amino-2-(4-chlorophenyl)propan-2-ol;hydrochloride
CID 17039441
4-(4-chlorophenyl)-2,4-dimethylpentan-2-ol
CID 12969771
2-(4-chlorophenyl)hex-5-yn-2-ol
CID 63656672
4-(4-chlorophenyl)-4,5-dimethylhexanal
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol?
The IUPAC name of 3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol (CID 155261588) is 3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol?
The canonical SMILES for 3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol is CC(C)C(O)(CCC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol?
The InChIKey is HELZNXVLNBKFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-12(2)16(18,11-10-15(3,4)5)13-6-8-14(17)9-7-13/h6-9,12,18H,10-11H2,1-5H3.
What are the key properties of 3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol?
3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol has a molecular weight of 268.83 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol is sourced from PubChem (CID 155261588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).