1-phenylpentane-1,4-diol

C11H16O2 — CID 572283

IUPAC1-phenylpentane-1,4-diol
SMILESCC(O)CCC(O)c1ccccc1
InChIInChI=1S/C11H16O2/c1-9(12)7-8-11(13)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3
InChIKeyCLCWBIKVZDPOPD-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.88
Rot. Bonds4

About 1-phenylpentane-1,4-diol

1-phenylpentane-1,4-diol (PubChem CID 572283) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-phenylpentane-1,4-diol.

Molecular Properties

Compound Name1-phenylpentane-1,4-diol
PubChem CID572283
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-phenylpentane-1,4-diol
SMILESCC(O)CCC(O)c1ccccc1
InChIInChI=1S/C11H16O2/c1-9(12)7-8-11(13)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3
InChIKeyCLCWBIKVZDPOPD-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpentane-1,4-diol?
The IUPAC name of 1-phenylpentane-1,4-diol (CID 572283) is 1-phenylpentane-1,4-diol.
What is the SMILES notation for 1-phenylpentane-1,4-diol?
The canonical SMILES for 1-phenylpentane-1,4-diol is CC(O)CCC(O)c1ccccc1.
What is the InChIKey of 1-phenylpentane-1,4-diol?
The InChIKey is CLCWBIKVZDPOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(12)7-8-11(13)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3.
What are the key properties of 1-phenylpentane-1,4-diol?
1-phenylpentane-1,4-diol has a molecular weight of 180.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpentane-1,4-diol is sourced from PubChem (CID 572283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).