methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate

C10H14O3 — CID 86157121

IUPACmethyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(C)(C)CC1=O
InChIInChI=1S/C10H14O3/c1-10(2)5-4-7(8(11)6-10)9(12)13-3/h4H,5-6H2,1-3H3
InChIKeyDRVJROGQZRPKMM-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds1

About methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate

methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate (PubChem CID 86157121) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
PubChem CID86157121
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(C)(C)CC1=O
InChIInChI=1S/C10H14O3/c1-10(2)5-4-7(8(11)6-10)9(12)13-3/h4H,5-6H2,1-3H3
InChIKeyDRVJROGQZRPKMM-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid
CID 13490446
methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate
CID 143821368
methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722
methyl 5,5-dimethylcyclohexene-1-carboxylate
CID 20694542
N'-(4,4-dimethyl-6-oxocyclohexen-1-yl)-2-methoxybenzohydrazide
CID 56694486
methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate
CID 17229006
(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
CID 13490448
5,5-dimethyl-2-nitrocyclohex-2-en-1-one
CID 15176518
methyl 3-amino-1,7,7-trimethyl-2,5-dioxo-6,8-dihydroquinoline-4-carboxylate
CID 15669877
S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate
CID 110191565
methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 10965121
methyl 3-methoxy-5-oxocyclopentene-1-carboxylate
CID 54438994

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate (CID 86157121) is methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate is COC(=O)C1=CCC(C)(C)CC1=O.
What is the InChIKey of methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is DRVJROGQZRPKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2)5-4-7(8(11)6-10)9(12)13-3/h4H,5-6H2,1-3H3.
What are the key properties of methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate?
methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 86157121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).