5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one

C18H26O — CID 160699971

IUPAC5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one
SMILESCc1c(C)c(C)c(C(=O)CC=CC(C)C)c(C)c1C
InChIInChI=1S/C18H26O/c1-11(2)9-8-10-17(19)18-15(6)13(4)12(3)14(5)16(18)7/h8-9,11H,10H2,1-7H3
InChIKeyGWPCLDXFIQLIMF-UHFFFAOYSA-N
MW258.40 g/mol
LogP5.01
Rot. Bonds4

About 5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one

5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one (PubChem CID 160699971) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one.

Molecular Properties

Compound Name5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one
PubChem CID160699971
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one
SMILESCc1c(C)c(C)c(C(=O)CC=CC(C)C)c(C)c1C
InChIInChI=1S/C18H26O/c1-11(2)9-8-10-17(19)18-15(6)13(4)12(3)14(5)16(18)7/h8-9,11H,10H2,1-7H3
InChIKeyGWPCLDXFIQLIMF-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-methylhept-4-en-2-one
CID 57170951
2,7-dimethyloct-5-en-3-one
CID 76678559
methyl (Z)-5-methylhex-3-enoate
CID 117268010
7-methyl-3-oxooct-5-enal
CID 90701837
1-(2,3,4,5,6-pentamethylphenyl)butan-1-one
CID 15579956
3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal
CID 82469980
(E)-4-methylpent-2-en-1-ol
CID 5362786
(2E,5E)-3,7-dimethylocta-2,5-dien-1-ol
CID 152758183
(Z)-6-methylhept-4-enoic acid
CID 55298227
6,10-dimethylundeca-1,8-dien-4-one
CID 71331360
ethyl [(E)-4-methylpent-2-enyl] carbonate
CID 101429850
S-naphthalen-1-yl (E)-5-methylhex-3-enethioate
CID 57382111

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one?
The IUPAC name of 5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one (CID 160699971) is 5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one.
What is the SMILES notation for 5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one?
The canonical SMILES for 5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one is Cc1c(C)c(C)c(C(=O)CC=CC(C)C)c(C)c1C.
What is the InChIKey of 5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one?
The InChIKey is GWPCLDXFIQLIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-11(2)9-8-10-17(19)18-15(6)13(4)12(3)14(5)16(18)7/h8-9,11H,10H2,1-7H3.
What are the key properties of 5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one?
5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one has a molecular weight of 258.40 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one is sourced from PubChem (CID 160699971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).