methane;4-phenylbutanal;4-phenylbutan-1-ol

C21H30O2 — CID 159284311

IUPACmethane;4-phenylbutanal;4-phenylbutan-1-ol
SMILESC.O=CCCCc1ccccc1.OCCCCc1ccccc1
InChIInChI=1S/C10H14O.C10H12O.CH4/c2*11-9-5-4-8-10-6-2-1-3-7-10;/h1-3,6-7,11H,4-5,8-9H2;1-3,6-7,9H,4-5,8H2;1H4
InChIKeyKZHVIDHLERCZPT-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.85
Rot. Bonds8

About methane;4-phenylbutanal;4-phenylbutan-1-ol

methane;4-phenylbutanal;4-phenylbutan-1-ol (PubChem CID 159284311) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is methane;4-phenylbutanal;4-phenylbutan-1-ol.

Molecular Properties

Compound Namemethane;4-phenylbutanal;4-phenylbutan-1-ol
PubChem CID159284311
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Namemethane;4-phenylbutanal;4-phenylbutan-1-ol
SMILESC.O=CCCCc1ccccc1.OCCCCc1ccccc1
InChIInChI=1S/C10H14O.C10H12O.CH4/c2*11-9-5-4-8-10-6-2-1-3-7-10;/h1-3,6-7,11H,4-5,8-9H2;1-3,6-7,9H,4-5,8H2;1H4
InChIKeyKZHVIDHLERCZPT-UHFFFAOYSA-N
XLogP4.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methane;4-phenylbutanal;4-phenylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methanamine;11-phenylundecanal
CID 153398504
5-[4-(4-oxobutyl)phenyl]pentanal
CID 86059297
N-(4-oxobutyl)formamide;2-phenylethanol
CID 175298453
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
5-(4-phenylbutylamino)pentan-1-ol
CID 107317257
methane;4-phenylbutylbenzene
CID 173386802
3-bromopropylbenzene;6-phenylhexan-1-ol
CID 157464823
4-(4-phenylphenyl)butan-1-ol
CID 11970468
4-phenylbutylbenzene
CID 141301927
5-(4-diphenylphosphanylphenyl)pentanal
CID 12013218
isocyanic acid;3-phenylpropan-1-ol
CID 174947619
N-methylmethanamine;3-phenylpropan-1-ol
CID 174893841

Frequently Asked Questions

What is the IUPAC name of methane;4-phenylbutanal;4-phenylbutan-1-ol?
The IUPAC name of methane;4-phenylbutanal;4-phenylbutan-1-ol (CID 159284311) is methane;4-phenylbutanal;4-phenylbutan-1-ol.
What is the SMILES notation for methane;4-phenylbutanal;4-phenylbutan-1-ol?
The canonical SMILES for methane;4-phenylbutanal;4-phenylbutan-1-ol is C.O=CCCCc1ccccc1.OCCCCc1ccccc1.
What is the InChIKey of methane;4-phenylbutanal;4-phenylbutan-1-ol?
The InChIKey is KZHVIDHLERCZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C10H12O.CH4/c2*11-9-5-4-8-10-6-2-1-3-7-10;/h1-3,6-7,11H,4-5,8-9H2;1-3,6-7,9H,4-5,8H2;1H4.
What are the key properties of methane;4-phenylbutanal;4-phenylbutan-1-ol?
methane;4-phenylbutanal;4-phenylbutan-1-ol has a molecular weight of 314.47 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-phenylbutanal;4-phenylbutan-1-ol is sourced from PubChem (CID 159284311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).