1-phenylpentane-2,2-diol

C11H16O2 — CID 56635388

IUPAC1-phenylpentane-2,2-diol
SMILESCCCC(O)(O)Cc1ccccc1
InChIInChI=1S/C11H16O2/c1-2-8-11(12,13)9-10-6-4-3-5-7-10/h3-7,12-13H,2,8-9H2,1H3
InChIKeyRGWGWVUVHUQCLV-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.71
Rot. Bonds4

About 1-phenylpentane-2,2-diol

1-phenylpentane-2,2-diol (PubChem CID 56635388) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-phenylpentane-2,2-diol.

Molecular Properties

Compound Name1-phenylpentane-2,2-diol
PubChem CID56635388
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-phenylpentane-2,2-diol
SMILESCCCC(O)(O)Cc1ccccc1
InChIInChI=1S/C11H16O2/c1-2-8-11(12,13)9-10-6-4-3-5-7-10/h3-7,12-13H,2,8-9H2,1H3
InChIKeyRGWGWVUVHUQCLV-UHFFFAOYSA-N
XLogP1.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;3-benzylpentan-3-ol
CID 173295411
2,2-dimethylpentylbenzene
CID 15727699
8-benzylpentadecan-8-ol
CID 13016086
2-benzyl-2-propylpropanediamide
CID 131715569
2-amino-2-benzylpentanoic acid
CID 24974249
2,2-bis(chloromethyl)pentylbenzene
CID 79447192
3-benzylhexan-3-amine
CID 79007389
1,2-diphenylheptan-2-ol
CID 139785734
1-(4-methylphenyl)-2-phenylpentan-2-ol
CID 60797697
3-benzyl-5-methylhexan-3-ol
CID 79008448
4-methyl-1-phenylheptan-4-ol
CID 67874665
2-methyl-1,4-diphenylbutan-2-ol
CID 103642101

Frequently Asked Questions

What is the IUPAC name of 1-phenylpentane-2,2-diol?
The IUPAC name of 1-phenylpentane-2,2-diol (CID 56635388) is 1-phenylpentane-2,2-diol.
What is the SMILES notation for 1-phenylpentane-2,2-diol?
The canonical SMILES for 1-phenylpentane-2,2-diol is CCCC(O)(O)Cc1ccccc1.
What is the InChIKey of 1-phenylpentane-2,2-diol?
The InChIKey is RGWGWVUVHUQCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-8-11(12,13)9-10-6-4-3-5-7-10/h3-7,12-13H,2,8-9H2,1H3.
What are the key properties of 1-phenylpentane-2,2-diol?
1-phenylpentane-2,2-diol has a molecular weight of 180.25 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpentane-2,2-diol is sourced from PubChem (CID 56635388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).