(6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one

C13H16O2 — CID 134843669

IUPAC(6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one
SMILESCC1(C)CC[C@H](/C=C2\C=CC=CC2=O)O1
InChIInChI=1S/C13H16O2/c1-13(2)8-7-11(15-13)9-10-5-3-4-6-12(10)14/h3-6,9,11H,7-8H2,1-2H3/b10-9+/t11-/m1/s1
InChIKeyPICAZXLEEDCZNP-PBQZMEPESA-N
MW204.27 g/mol
LogP2.57
Rot. Bonds1

About (6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one

(6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one (PubChem CID 134843669) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one
PubChem CID134843669
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one
SMILESCC1(C)CC[C@H](/C=C2\C=CC=CC2=O)O1
InChIInChI=1S/C13H16O2/c1-13(2)8-7-11(15-13)9-10-5-3-4-6-12(10)14/h3-6,9,11H,7-8H2,1-2H3/b10-9+/t11-/m1/s1
InChIKeyPICAZXLEEDCZNP-PBQZMEPESA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate
CID 25265956
4-Butyl-4-methoxy-2-methylcyclohexa-2,5-dien-1-one
CID 134893641
ethyl (E)-3-(5,5-dimethyloxolan-2-yl)prop-2-enoate
CID 135039726
(6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one
CID 57614690
1-(4-Butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 67461946
2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one
CID 76625912
Cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone
CID 123327716
(5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one
CID 142960545
1-(2,3,7,7a-Tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
CID 146424591
(Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one
CID 166484229
(5E)-2,2-dimethyl-5-(oxolan-2-ylmethylidene)oxan-4-one
CID 168136918
7,9-Dimethyl-1-oxaspiro[4.5]deca-6,9-dien-8-one
CID 15700733

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one (CID 134843669) is (6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one is CC1(C)CC[C@H](/C=C2\C=CC=CC2=O)O1.
What is the InChIKey of (6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is PICAZXLEEDCZNP-PBQZMEPESA-N. The full InChI is InChI=1S/C13H16O2/c1-13(2)8-7-11(15-13)9-10-5-3-4-6-12(10)14/h3-6,9,11H,7-8H2,1-2H3/b10-9+/t11-/m1/s1.
What are the key properties of (6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one?
(6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 134843669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).