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

C33H46O — CID 143816153

IUPAC5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one
SMILESCCCCCCCCCC(=O)C(CC)CCCCc1cccc(C2=Cc3ccccc3C2C)c1
InChIInChI=1S/C33H46O/c1-4-6-7-8-9-10-11-23-33(34)28(5-2)19-13-12-17-27-18-16-21-29(24-27)32-25-30-20-14-15-22-31(30)26(32)3/h14-16,18,20-22,24-26,28H,4-13,17,19,23H2,1-3H3
InChIKeyAFTCMLAFFVHJNA-UHFFFAOYSA-N
MW458.73 g/mol
LogP9.79
Rot. Bonds16

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

5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one (PubChem CID 143816153) has the molecular formula C33H46O and a molecular weight of 458.73 g/mol. Its IUPAC name is 5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one.

Molecular Properties

Compound Name5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one
PubChem CID143816153
Molecular FormulaC33H46O
Molecular Weight458.73 g/mol
Exact Mass458.35
IUPAC Name5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one
SMILESCCCCCCCCCC(=O)C(CC)CCCCc1cccc(C2=Cc3ccccc3C2C)c1
InChIInChI=1S/C33H46O/c1-4-6-7-8-9-10-11-23-33(34)28(5-2)19-13-12-17-27-18-16-21-29(24-27)32-25-30-20-14-15-22-31(30)26(32)3/h14-16,18,20-22,24-26,28H,4-13,17,19,23H2,1-3H3
InChIKeyAFTCMLAFFVHJNA-UHFFFAOYSA-N
XLogP9.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 59.79
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'}

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Related Compounds

5-ethyl-1-[3-(1-ethyl-1H-inden-2-yl)phenyl]dodecan-6-one
CID 143816330
7-[3-(1-methyl-1H-inden-2-yl)phenyl]-1-phenyl-4-propylheptan-3-one
CID 143816119
(1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene
CID 145300566
5-ethylpentadecan-6-one
CID 114966402
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
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
2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide
CID 170201297
1,3-di(tetradecyl)benzene
CID 91053224

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one?
The IUPAC name of 5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one (CID 143816153) is 5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one.
What is the SMILES notation for 5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one?
The canonical SMILES for 5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one is CCCCCCCCCC(=O)C(CC)CCCCc1cccc(C2=Cc3ccccc3C2C)c1.
What is the InChIKey of 5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one?
The InChIKey is AFTCMLAFFVHJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O/c1-4-6-7-8-9-10-11-23-33(34)28(5-2)19-13-12-17-27-18-16-21-29(24-27)32-25-30-20-14-15-22-31(30)26(32)3/h14-16,18,20-22,24-26,28H,4-13,17,19,23H2,1-3H3.
What are the key properties of 5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one?
5-ethyl-1-[3-(1-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one has a molecular weight of 458.73 g/mol, XLogP of 9.79, 16 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-methyl-1H-inden-2-yl)phenyl]pentadecan-6-one is sourced from PubChem (CID 143816153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).