3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione

C12H16O2 — CID 102592191

IUPAC3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C)C1=CC=CC1
InChIInChI=1S/C12H16O2/c1-8(11-6-4-5-7-11)12(9(2)13)10(3)14/h4-6,8,12H,7H2,1-3H3
InChIKeyOXQQPQQZMYPXRR-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.30
Rot. Bonds4

About 3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione

3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione (PubChem CID 102592191) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione
PubChem CID102592191
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C)C1=CC=CC1
InChIInChI=1S/C12H16O2/c1-8(11-6-4-5-7-11)12(9(2)13)10(3)14/h4-6,8,12H,7H2,1-3H3
InChIKeyOXQQPQQZMYPXRR-UHFFFAOYSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxybutan-2-yl)cyclopenta-1,3-diene
CID 20605412
methyl 2-cyclopenta-1,3-dien-1-ylpropanoate
CID 22758020
tris(1-propan-2-ylcyclopenta-1,3-diene);terbium
CID 174728130
1-cyclopenta-1,3-dien-1-yl-N-methylethanamine
CID 12564950
barium(2+);hydride;bis(1-propan-2-ylcyclopenta-1,3-diene)
CID 173388440
2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid
CID 67781660
(3R)-3-amino-3-cyclopenta-1,3-dien-1-ylpropanoic acid
CID 59567112
1-cyclohepta-1,3,5-trien-1-ylethanethiol
CID 142981242
2,2-di(cyclopenta-1,3-dien-1-yl)ethanol
CID 22274817
1-propan-2-ylcyclohepta-1,3,5-triene
CID 20800714
1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride
CID 173014987
2-cyclopenta-1,3-dien-1-yl-N,N-dimethylpropan-1-amine
CID 45088275

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione?
The IUPAC name of 3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione (CID 102592191) is 3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione.
What is the SMILES notation for 3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione?
The canonical SMILES for 3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione is CC(=O)C(C(C)=O)C(C)C1=CC=CC1.
What is the InChIKey of 3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione?
The InChIKey is OXQQPQQZMYPXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8(11-6-4-5-7-11)12(9(2)13)10(3)14/h4-6,8,12H,7H2,1-3H3.
What are the key properties of 3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione?
3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione has a molecular weight of 192.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione is sourced from PubChem (CID 102592191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).