4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal

C18H20O2S — CID 166527319

IUPAC4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal
SMILESO=CC(CC(=O)CCCc1ccccc1)Cc1cccs1
InChIInChI=1S/C18H20O2S/c19-14-16(13-18-10-5-11-21-18)12-17(20)9-4-8-15-6-2-1-3-7-15/h1-3,5-7,10-11,14,16H,4,8-9,12-13H2
InChIKeyMVTSHHHIBFKGLP-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.09
Rot. Bonds9

About 4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal

4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal (PubChem CID 166527319) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal.

Molecular Properties

Compound Name4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal
PubChem CID166527319
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal
SMILESO=CC(CC(=O)CCCc1ccccc1)Cc1cccs1
InChIInChI=1S/C18H20O2S/c19-14-16(13-18-10-5-11-21-18)12-17(20)9-4-8-15-6-2-1-3-7-15/h1-3,5-7,10-11,14,16H,4,8-9,12-13H2
InChIKeyMVTSHHHIBFKGLP-UHFFFAOYSA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-4-oxodecanal
CID 166527306
4-phenyl-1-thiophen-2-ylbutan-2-one
CID 61054077
2-(2-chloro-4-phenylbutyl)thiophene
CID 63519028
2-phenylethyl 4-thiophen-2-ylbutanoate
CID 78830677
1-amino-1,6-diphenylhexan-3-one
CID 116552978
2-(8-phenyloct-4-enyl)thiophene
CID 70351967
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
1,9-diphenylnonan-5-one
CID 23467830
5-methyl-1-thiophen-2-ylhexan-3-one
CID 63776280
3-phenyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 28646753
N-cyclopentyl-4-phenyl-N-(thiophen-2-ylmethyl)butanamide
CID 157468797
5-methyl-1-thiophen-2-ylheptan-3-one
CID 114973234

Frequently Asked Questions

What is the IUPAC name of 4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal?
The IUPAC name of 4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal (CID 166527319) is 4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal.
What is the SMILES notation for 4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal?
The canonical SMILES for 4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal is O=CC(CC(=O)CCCc1ccccc1)Cc1cccs1.
What is the InChIKey of 4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal?
The InChIKey is MVTSHHHIBFKGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c19-14-16(13-18-10-5-11-21-18)12-17(20)9-4-8-15-6-2-1-3-7-15/h1-3,5-7,10-11,14,16H,4,8-9,12-13H2.
What are the key properties of 4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal?
4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal has a molecular weight of 300.42 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7-phenyl-2-(thiophen-2-ylmethyl)heptanal is sourced from PubChem (CID 166527319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).