1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol

C17H27ClO — CID 106868167

IUPAC1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol
SMILESCc1ccc(CC(O)CC(C)CC(C)(C)C)c(Cl)c1
InChIInChI=1S/C17H27ClO/c1-12-6-7-14(16(18)9-12)10-15(19)8-13(2)11-17(3,4)5/h6-7,9,13,15,19H,8,10-11H2,1-5H3
InChIKeySMTNYRFTQHWUKJ-UHFFFAOYSA-N
MW282.86 g/mol
LogP5.01
Rot. Bonds5

About 1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol

1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol (PubChem CID 106868167) has the molecular formula C17H27ClO and a molecular weight of 282.86 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol
PubChem CID106868167
Molecular FormulaC17H27ClO
Molecular Weight282.86 g/mol
Exact Mass282.18
IUPAC Name1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol
SMILESCc1ccc(CC(O)CC(C)CC(C)(C)C)c(Cl)c1
InChIInChI=1S/C17H27ClO/c1-12-6-7-14(16(18)9-12)10-15(19)8-13(2)11-17(3,4)5/h6-7,9,13,15,19H,8,10-11H2,1-5H3
InChIKeySMTNYRFTQHWUKJ-UHFFFAOYSA-N
XLogP5.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.86
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-ol
CID 106867273
1-(2-chloro-4-methylphenyl)-3-(2,4-dichlorophenyl)propan-2-ol
CID 106867255
5-(2-chloro-4-methylphenyl)-4-methylpentan-2-amine
CID 106870188
1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine
CID 106867257
(2R)-3-(2-chloro-4-methylphenyl)-1,1,1-trifluoropropan-2-ol
CID 106867561
1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol
CID 106868016
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 106867406
1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol
CID 106867632
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-ol
CID 106867394
1-(4-bromophenyl)-3-(2-chloro-4-methylphenyl)propan-2-ol
CID 106867244
1-(2-chloro-4-methylphenyl)-3-propoxypropan-2-ol
CID 106867286
1-(2-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)propan-2-ol
CID 106867310

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol (CID 106868167) is 1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol is Cc1ccc(CC(O)CC(C)CC(C)(C)C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol?
The InChIKey is SMTNYRFTQHWUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO/c1-12-6-7-14(16(18)9-12)10-15(19)8-13(2)11-17(3,4)5/h6-7,9,13,15,19H,8,10-11H2,1-5H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol?
1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol has a molecular weight of 282.86 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol is sourced from PubChem (CID 106868167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).