(3-hydroxy-3-phenylpropyl) formate

C10H12O3 — CID 11206132

IUPAC(3-hydroxy-3-phenylpropyl) formate
SMILESO=COCCC(O)c1ccccc1
InChIInChI=1S/C10H12O3/c11-8-13-7-6-10(12)9-4-2-1-3-5-9/h1-5,8,10,12H,6-7H2
InChIKeyXFTHDMPWUQJDFR-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.28
Rot. Bonds5

About (3-hydroxy-3-phenylpropyl) formate

(3-hydroxy-3-phenylpropyl) formate (PubChem CID 11206132) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3-hydroxy-3-phenylpropyl) formate.

Molecular Properties

Compound Name(3-hydroxy-3-phenylpropyl) formate
PubChem CID11206132
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3-hydroxy-3-phenylpropyl) formate
SMILESO=COCCC(O)c1ccccc1
InChIInChI=1S/C10H12O3/c11-8-13-7-6-10(12)9-4-2-1-3-5-9/h1-5,8,10,12H,6-7H2
InChIKeyXFTHDMPWUQJDFR-UHFFFAOYSA-N
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-trimethylsilyloxypropan-1-ol
CID 100965163
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659
1-phenyl-4-(trifluoromethoxy)butan-1-ol
CID 79423276
1,4,4-triphenylbutan-1-ol
CID 141326006
1-phenylpropane-1,3-diol
CID 572059
phenyl 5-formyloxy-2-phenylpentanoate
CID 174942260
1-phenylpropane-1,3-diol;hydrobromide
CID 68975268
3-(3-hydroxy-3-phenylpropyl)sulfonyl-1-phenylpropan-1-ol
CID 13482580
3-(2,6-dimethylphenoxy)-1-phenylpropan-1-ol
CID 116693276
N-[(3R)-3-hydroxy-3-phenylpropyl]prop-2-enamide
CID 166414439
3-[ethyl(propoxy)silyl]oxy-1-phenylpropan-1-ol
CID 154001294
(1S)-3-amino-1-phenylpropan-1-ol;hydrochloride
CID 71743708

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-phenylpropyl) formate?
The IUPAC name of (3-hydroxy-3-phenylpropyl) formate (CID 11206132) is (3-hydroxy-3-phenylpropyl) formate.
What is the SMILES notation for (3-hydroxy-3-phenylpropyl) formate?
The canonical SMILES for (3-hydroxy-3-phenylpropyl) formate is O=COCCC(O)c1ccccc1.
What is the InChIKey of (3-hydroxy-3-phenylpropyl) formate?
The InChIKey is XFTHDMPWUQJDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-8-13-7-6-10(12)9-4-2-1-3-5-9/h1-5,8,10,12H,6-7H2.
What are the key properties of (3-hydroxy-3-phenylpropyl) formate?
(3-hydroxy-3-phenylpropyl) formate has a molecular weight of 180.20 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-phenylpropyl) formate is sourced from PubChem (CID 11206132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).