5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one

C31H42O — CID 143816330

IUPAC5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one
SMILESCCCCCCC(=O)C(CC)CCCCc1cccc(C2=Cc3ccccc3C2CC)c1
InChIInChI=1S/C31H42O/c1-4-7-8-9-21-31(32)25(5-2)17-11-10-15-24-16-14-19-26(22-24)30-23-27-18-12-13-20-29(27)28(30)6-3/h12-14,16,18-20,22-23,25,28H,4-11,15,17,21H2,1-3H3
InChIKeyONXQMMIZSAUDBY-UHFFFAOYSA-N
MW430.68 g/mol
LogP9.01
Rot. Bonds14

About 5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one

5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one (PubChem CID 143816330) has the molecular formula C31H42O and a molecular weight of 430.68 g/mol. Its IUPAC name is 5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one.

Molecular Properties

Compound Name5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one
PubChem CID143816330
Molecular FormulaC31H42O
Molecular Weight430.68 g/mol
Exact Mass430.32
IUPAC Name5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one
SMILESCCCCCCC(=O)C(CC)CCCCc1cccc(C2=Cc3ccccc3C2CC)c1
InChIInChI=1S/C31H42O/c1-4-7-8-9-21-31(32)25(5-2)17-11-10-15-24-16-14-19-26(22-24)30-23-27-18-12-13-20-29(27)28(30)6-3/h12-14,16,18-20,22-23,25,28H,4-11,15,17,21H2,1-3H3
InChIKeyONXQMMIZSAUDBY-UHFFFAOYSA-N
XLogP9.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one 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

5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one
CID 143816153
7-[3-(1-methyl-1H-inden-2-yl)phenyl]-1-phenyl-4-propylheptan-3-one
CID 143816119
1-decyl-2-phenyl-1H-indene
CID 91542453
1-heptyl-2-phenyl-1H-indene
CID 91113646
5-ethylpentadecan-6-one
CID 114966402
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
(1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene
CID 145300566
6-nitro-1-phenyldodecan-5-one
CID 46848520
1-hexyl-3-(2-propan-2-ylphenyl)benzene
CID 173321287
5-ethylundecan-4-one
CID 11687075
3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid
CID 155368038

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one?
The IUPAC name of 5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one (CID 143816330) is 5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one.
What is the SMILES notation for 5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one?
The canonical SMILES for 5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one is CCCCCCC(=O)C(CC)CCCCc1cccc(C2=Cc3ccccc3C2CC)c1.
What is the InChIKey of 5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one?
The InChIKey is ONXQMMIZSAUDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O/c1-4-7-8-9-21-31(32)25(5-2)17-11-10-15-24-16-14-19-26(22-24)30-23-27-18-12-13-20-29(27)28(30)6-3/h12-14,16,18-20,22-23,25,28H,4-11,15,17,21H2,1-3H3.
What are the key properties of 5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one?
5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one has a molecular weight of 430.68 g/mol, XLogP of 9.01, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one is sourced from PubChem (CID 143816330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).