(4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one

C12H18O2 — CID 15331769

IUPAC(4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one
SMILESCC1=C(C)/C(=C/OC(C)(C)C)CC1=O
InChIInChI=1S/C12H18O2/c1-8-9(2)11(13)6-10(8)7-14-12(3,4)5/h7H,6H2,1-5H3/b10-7+
InChIKeyYPWIHCFORKTFBD-JXMROGBWSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds1

About (4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one

(4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one (PubChem CID 15331769) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one
PubChem CID15331769
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one
SMILESCC1=C(C)/C(=C/OC(C)(C)C)CC1=O
InChIInChI=1S/C12H18O2/c1-8-9(2)11(13)6-10(8)7-14-12(3,4)5/h7H,6H2,1-5H3/b10-7+
InChIKeyYPWIHCFORKTFBD-JXMROGBWSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one
CID 174594838
tert-butyl formate;cyclononane
CID 174460222
tert-butyl formate;ethane
CID 175326717
tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one
CID 157053051
2,4-bis(2,2-dimethylpropylidene)cyclobutan-1-one
CID 164791099
4-methyl-5-nitrocyclohex-4-ene-1,3-dione
CID 144511320
(2-methylpropan-2-yl)oxytin(3+)
CID 19860348
tert-butyl formate;piperazine
CID 159581918
3-tert-butyl-2-methylcyclopent-2-en-1-one
CID 11084066
2-ethylidene-5-iminocyclohexane-1,4-dione
CID 90860502
tert-butyl methanimidate
CID 54501499
(4E)-2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylcyclopent-2-en-1-one
CID 132509690

Frequently Asked Questions

What is the IUPAC name of (4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one?
The IUPAC name of (4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one (CID 15331769) is (4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one.
What is the SMILES notation for (4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one?
The canonical SMILES for (4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one is CC1=C(C)/C(=C/OC(C)(C)C)CC1=O.
What is the InChIKey of (4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one?
The InChIKey is YPWIHCFORKTFBD-JXMROGBWSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-9(2)11(13)6-10(8)7-14-12(3,4)5/h7H,6H2,1-5H3/b10-7+.
What are the key properties of (4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one?
(4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethylidene]cyclopent-2-en-1-one is sourced from PubChem (CID 15331769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).