5-(3-ethylphenyl)hexane-1,1-diol

C14H22O2 — CID 142091114

IUPAC5-(3-ethylphenyl)hexane-1,1-diol
SMILESCCc1cccc(C(C)CCCC(O)O)c1
InChIInChI=1S/C14H22O2/c1-3-12-7-5-8-13(10-12)11(2)6-4-9-14(15)16/h5,7-8,10-11,14-16H,3-4,6,9H2,1-2H3
InChIKeyWXUYEMSLVMHPBT-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.83
Rot. Bonds6

About 5-(3-ethylphenyl)hexane-1,1-diol

5-(3-ethylphenyl)hexane-1,1-diol (PubChem CID 142091114) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-(3-ethylphenyl)hexane-1,1-diol.

Molecular Properties

Compound Name5-(3-ethylphenyl)hexane-1,1-diol
PubChem CID142091114
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name5-(3-ethylphenyl)hexane-1,1-diol
SMILESCCc1cccc(C(C)CCCC(O)O)c1
InChIInChI=1S/C14H22O2/c1-3-12-7-5-8-13(10-12)11(2)6-4-9-14(15)16/h5,7-8,10-11,14-16H,3-4,6,9H2,1-2H3
InChIKeyWXUYEMSLVMHPBT-UHFFFAOYSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-(3-ethylphenyl)hexane-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-decan-2-yl-3-ethylbenzene
CID 123801933
1-butan-2-yl-3-ethylbenzene
CID 528681
1-ethyl-3-(1-phenylpropan-2-yl)benzene
CID 91139007
2-(3-ethylphenyl)-N-methylpropan-1-amine
CID 105425624
1-decan-2-yl-3-octylbenzene
CID 173491759
(1R)-1-(3-ethylphenyl)ethanamine
CID 55277637
(3-ethylphenyl)-(methylamino)methanol
CID 91312447
3-(dimethylamino)-1-(3-ethylphenyl)propan-1-ol
CID 115346033
1-(3-ethylphenyl)-3-methoxy-2-methylpropan-1-ol
CID 116502579
1-(3-ethylphenyl)propan-2-ol
CID 85092525
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
(3,5-dibromophenyl)-(3-ethylphenyl)methanol
CID 107978572

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylphenyl)hexane-1,1-diol?
The IUPAC name of 5-(3-ethylphenyl)hexane-1,1-diol (CID 142091114) is 5-(3-ethylphenyl)hexane-1,1-diol.
What is the SMILES notation for 5-(3-ethylphenyl)hexane-1,1-diol?
The canonical SMILES for 5-(3-ethylphenyl)hexane-1,1-diol is CCc1cccc(C(C)CCCC(O)O)c1.
What is the InChIKey of 5-(3-ethylphenyl)hexane-1,1-diol?
The InChIKey is WXUYEMSLVMHPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-12-7-5-8-13(10-12)11(2)6-4-9-14(15)16/h5,7-8,10-11,14-16H,3-4,6,9H2,1-2H3.
What are the key properties of 5-(3-ethylphenyl)hexane-1,1-diol?
5-(3-ethylphenyl)hexane-1,1-diol has a molecular weight of 222.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylphenyl)hexane-1,1-diol is sourced from PubChem (CID 142091114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).