3-(3-phenylpropoxy)propane-1,2-diol

C12H18O3 — CID 66597635

IUPAC3-(3-phenylpropoxy)propane-1,2-diol
SMILESOCC(O)COCCCc1ccccc1
InChIInChI=1S/C12H18O3/c13-9-12(14)10-15-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2
InChIKeyLWYBCVYWUZPGID-UHFFFAOYSA-N
MW210.27 g/mol
LogP0.99
Rot. Bonds7

About 3-(3-phenylpropoxy)propane-1,2-diol

3-(3-phenylpropoxy)propane-1,2-diol (PubChem CID 66597635) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-(3-phenylpropoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-phenylpropoxy)propane-1,2-diol
PubChem CID66597635
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-(3-phenylpropoxy)propane-1,2-diol
SMILESOCC(O)COCCCc1ccccc1
InChIInChI=1S/C12H18O3/c13-9-12(14)10-15-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2
InChIKeyLWYBCVYWUZPGID-UHFFFAOYSA-N
XLogP0.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol
CID 175040300
1-(3-phenylpropoxy)pentan-2-ol
CID 62042803
4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde
CID 21301820
carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium
CID 158935762
(2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol
CID 134933929
CID 172760983
CID 172760983
(2R)-5-phenylpentane-1,2-diol
CID 102483629
1-phenyl-3-(2-phenylethoxy)propan-2-ol
CID 150542863
(2R)-1-(3-phenylpropoxy)propan-2-amine
CID 15118942
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
1-butoxy-3-(3-phenylpropylamino)propan-2-ol
CID 107262604
1-(3-aminophenyl)-2-(3-phenylpropoxy)ethanol
CID 62268993

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropoxy)propane-1,2-diol?
The IUPAC name of 3-(3-phenylpropoxy)propane-1,2-diol (CID 66597635) is 3-(3-phenylpropoxy)propane-1,2-diol.
What is the SMILES notation for 3-(3-phenylpropoxy)propane-1,2-diol?
The canonical SMILES for 3-(3-phenylpropoxy)propane-1,2-diol is OCC(O)COCCCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropoxy)propane-1,2-diol?
The InChIKey is LWYBCVYWUZPGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c13-9-12(14)10-15-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2.
What are the key properties of 3-(3-phenylpropoxy)propane-1,2-diol?
3-(3-phenylpropoxy)propane-1,2-diol has a molecular weight of 210.27 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropoxy)propane-1,2-diol is sourced from PubChem (CID 66597635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).