4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol

C15H22Cl2O — CID 59180676

IUPAC4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol
SMILESCc1cc(C(C)(CCCCl)CCCCl)ccc1O
InChIInChI=1S/C15H22Cl2O/c1-12-11-13(5-6-14(12)18)15(2,7-3-9-16)8-4-10-17/h5-6,11,18H,3-4,7-10H2,1-2H3
InChIKeyBNXZNZQEFBHNRC-UHFFFAOYSA-N
MW289.25 g/mol
LogP5.00
Rot. Bonds7

About 4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol

4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol (PubChem CID 59180676) has the molecular formula C15H22Cl2O and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol.

Molecular Properties

Compound Name4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol
PubChem CID59180676
Molecular FormulaC15H22Cl2O
Molecular Weight289.25 g/mol
Exact Mass288.10
IUPAC Name4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol
SMILESCc1cc(C(C)(CCCCl)CCCCl)ccc1O
InChIInChI=1S/C15H22Cl2O/c1-12-11-13(5-6-14(12)18)15(2,7-3-9-16)8-4-10-17/h5-6,11,18H,3-4,7-10H2,1-2H3
InChIKeyBNXZNZQEFBHNRC-UHFFFAOYSA-N
XLogP5.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 55.00
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-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol?
The IUPAC name of 4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol (CID 59180676) is 4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol.
What is the SMILES notation for 4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol?
The canonical SMILES for 4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol is Cc1cc(C(C)(CCCCl)CCCCl)ccc1O.
What is the InChIKey of 4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol?
The InChIKey is BNXZNZQEFBHNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2O/c1-12-11-13(5-6-14(12)18)15(2,7-3-9-16)8-4-10-17/h5-6,11,18H,3-4,7-10H2,1-2H3.
What are the key properties of 4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol?
4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol has a molecular weight of 289.25 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,7-dichloro-4-methylheptan-4-yl)-2-methylphenol is sourced from PubChem (CID 59180676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).