(3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal

C12H18O2 — CID 10607862

IUPAC(3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal
SMILESC[C@H](CC=O)CC1=CC(C)(C)CC1=O
InChIInChI=1S/C12H18O2/c1-9(4-5-13)6-10-7-12(2,3)8-11(10)14/h5,7,9H,4,6,8H2,1-3H3/t9-/m1/s1
InChIKeyGSEFLJFZNXQCJS-SECBINFHSA-N
MW194.27 g/mol
LogP2.53
Rot. Bonds4

About (3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal

(3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal (PubChem CID 10607862) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal.

Molecular Properties

Compound Name(3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal
PubChem CID10607862
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal
SMILESC[C@H](CC=O)CC1=CC(C)(C)CC1=O
InChIInChI=1S/C12H18O2/c1-9(4-5-13)6-10-7-12(2,3)8-11(10)14/h5,7,9H,4,6,8H2,1-3H3/t9-/m1/s1
InChIKeyGSEFLJFZNXQCJS-SECBINFHSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal
CID 164676531
2-iodo-4,4-dimethylcyclopent-2-en-1-one
CID 22002644
4-(4-methoxyphenyl)-3-methylbutanal
CID 19846631
(2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one
CID 138961452
4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one
CID 18320279
3,7-dimethyl-5-methylideneoctanal
CID 164909395
4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal
CID 174481203
3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione
CID 54369437
(4R)-4-hydroxy-2-(hydroxymethyl)-4-methylcyclopent-2-en-1-one
CID 130643878
3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid
CID 89113505
5-hydroxy-3,6-dimethylheptanal
CID 91437635
3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal
CID 117311166

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal?
The IUPAC name of (3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal (CID 10607862) is (3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal.
What is the SMILES notation for (3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal?
The canonical SMILES for (3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal is C[C@H](CC=O)CC1=CC(C)(C)CC1=O.
What is the InChIKey of (3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal?
The InChIKey is GSEFLJFZNXQCJS-SECBINFHSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(4-5-13)6-10-7-12(2,3)8-11(10)14/h5,7,9H,4,6,8H2,1-3H3/t9-/m1/s1.
What are the key properties of (3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal?
(3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal has a molecular weight of 194.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal is sourced from PubChem (CID 10607862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).