methanol;3-phenylmethoxybutanal

C12H18O3 — CID 170758415

IUPACmethanol;3-phenylmethoxybutanal
SMILESCC(CC=O)OCc1ccccc1.CO
InChIInChI=1S/C11H14O2.CH4O/c1-10(7-8-12)13-9-11-5-3-2-4-6-11;1-2/h2-6,8,10H,7,9H2,1H3;2H,1H3
InChIKeyPRXDMKHGTBBMQE-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.79
Rot. Bonds5

About methanol;3-phenylmethoxybutanal

methanol;3-phenylmethoxybutanal (PubChem CID 170758415) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methanol;3-phenylmethoxybutanal.

Molecular Properties

Compound Namemethanol;3-phenylmethoxybutanal
PubChem CID170758415
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethanol;3-phenylmethoxybutanal
SMILESCC(CC=O)OCc1ccccc1.CO
InChIInChI=1S/C11H14O2.CH4O/c1-10(7-8-12)13-9-11-5-3-2-4-6-11;1-2/h2-6,8,10H,7,9H2,1H3;2H,1H3
InChIKeyPRXDMKHGTBBMQE-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylmethoxypentanedial
CID 154678181
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
4-hydroxy-2-phenylmethoxypentanal
CID 150721664
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
butan-2-yloxymethylbenzene;ethane
CID 161043537
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
(2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal
CID 102575982
(E)-4-phenylmethoxypent-2-enal
CID 59042461
2-[2-[2-(2-phenylmethoxypropoxy)propoxy]propoxy]propan-1-ol
CID 139744930
benzyl 2-ethoxy-4-oxobutanoate
CID 88602770

Frequently Asked Questions

What is the IUPAC name of methanol;3-phenylmethoxybutanal?
The IUPAC name of methanol;3-phenylmethoxybutanal (CID 170758415) is methanol;3-phenylmethoxybutanal.
What is the SMILES notation for methanol;3-phenylmethoxybutanal?
The canonical SMILES for methanol;3-phenylmethoxybutanal is CC(CC=O)OCc1ccccc1.CO.
What is the InChIKey of methanol;3-phenylmethoxybutanal?
The InChIKey is PRXDMKHGTBBMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.CH4O/c1-10(7-8-12)13-9-11-5-3-2-4-6-11;1-2/h2-6,8,10H,7,9H2,1H3;2H,1H3.
What are the key properties of methanol;3-phenylmethoxybutanal?
methanol;3-phenylmethoxybutanal has a molecular weight of 210.27 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;3-phenylmethoxybutanal is sourced from PubChem (CID 170758415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).