1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone

C18H22O — CID 174554144

IUPAC1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
SMILESCCCCC1(C(C)=O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C18H22O/c1-3-4-12-18(15(2)19)13-10-17(11-14-18)16-8-6-5-7-9-16/h5-11,13H,3-4,12,14H2,1-2H3
InChIKeySGHSFGQQVYQEJL-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.80
Rot. Bonds5

About 1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone

1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 174554144) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
PubChem CID174554144
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
SMILESCCCCC1(C(C)=O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C18H22O/c1-3-4-12-18(15(2)19)13-10-17(11-14-18)16-8-6-5-7-9-16/h5-11,13H,3-4,12,14H2,1-2H3
InChIKeySGHSFGQQVYQEJL-UHFFFAOYSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
CID 169095921
[1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67939752
(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051
ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 154480579
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 69279440
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 175244002
1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one
CID 154336468
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481

Frequently Asked Questions

What is the IUPAC name of 1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone (CID 174554144) is 1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone is CCCCC1(C(C)=O)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is SGHSFGQQVYQEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-3-4-12-18(15(2)19)13-10-17(11-14-18)16-8-6-5-7-9-16/h5-11,13H,3-4,12,14H2,1-2H3.
What are the key properties of 1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone?
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 254.37 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 174554144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).