1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one

C12H18O — CID 143865509

IUPAC1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one
SMILESCC(=O)CC1=CC(C(C)(C)C)=CC1
InChIInChI=1S/C12H18O/c1-9(13)7-10-5-6-11(8-10)12(2,3)4/h6,8H,5,7H2,1-4H3
InChIKeyHHXXFNWCOSASAO-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.27
Rot. Bonds2

About 1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one

1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one (PubChem CID 143865509) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one
PubChem CID143865509
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one
SMILESCC(=O)CC1=CC(C(C)(C)C)=CC1
InChIInChI=1S/C12H18O/c1-9(13)7-10-5-6-11(8-10)12(2,3)4/h6,8H,5,7H2,1-4H3
InChIKeyHHXXFNWCOSASAO-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone
CID 68547230
[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1-phenylethyl]-phenyldiazene
CID 91368914
4-(3-tert-butyl-6-ethylcyclohepta-1,3,6-trien-1-yl)butan-1-amine
CID 134446919
1-(5-tert-butylpyrimidin-2-yl)propan-2-one
CID 165372273
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(3,3-dimethylcyclobutyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene
CID 153445142
1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one
CID 143595681
1-tert-butyl-4-(3-tert-butylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene
CID 153499449
1-(4-tert-butyl-2-pyridinyl)propan-2-one
CID 91432972
1-(2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl)propan-2-one
CID 91073624
1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one
CID 91520650
N-(4-tert-butyl-2,6-diethylphenyl)acetamide
CID 517593

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one?
The IUPAC name of 1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one (CID 143865509) is 1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one.
What is the SMILES notation for 1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one?
The canonical SMILES for 1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one is CC(=O)CC1=CC(C(C)(C)C)=CC1.
What is the InChIKey of 1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one?
The InChIKey is HHXXFNWCOSASAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9(13)7-10-5-6-11(8-10)12(2,3)4/h6,8H,5,7H2,1-4H3.
What are the key properties of 1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one?
1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one has a molecular weight of 178.27 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one is sourced from PubChem (CID 143865509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).