dimethyl 2-cyclohex-2-en-1-ylbutanedioate

C12H18O4 — CID 121012501

IUPACdimethyl 2-cyclohex-2-en-1-ylbutanedioate
SMILESCOC(=O)CC(C(=O)OC)C1C=CCCC1
InChIInChI=1S/C12H18O4/c1-15-11(13)8-10(12(14)16-2)9-6-4-3-5-7-9/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyNKZNZWLZHZJVAL-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds4

About dimethyl 2-cyclohex-2-en-1-ylbutanedioate

dimethyl 2-cyclohex-2-en-1-ylbutanedioate (PubChem CID 121012501) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-cyclohex-2-en-1-ylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-cyclohex-2-en-1-ylbutanedioate
PubChem CID121012501
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-cyclohex-2-en-1-ylbutanedioate
SMILESCOC(=O)CC(C(=O)OC)C1C=CCCC1
InChIInChI=1S/C12H18O4/c1-15-11(13)8-10(12(14)16-2)9-6-4-3-5-7-9/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyNKZNZWLZHZJVAL-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-hydroxyacetate
CID 11137554
methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate
CID 139265845
2-cyclohex-2-en-1-ylpentanoic acid
CID 12609529
dimethyl 2-(oxolan-2-yl)butanedioate
CID 3877780
2-cyclohex-2-en-1-ylpropanedioic acid
CID 12510753
(1S,2S)-1,2-bis[(1R)-cyclohex-2-en-1-yl]ethane-1,2-diol
CID 10900215
4-cyclohex-2-en-1-yl-2-methylpentanoic acid
CID 22395768
dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate
CID 102123553
[(1R)-cyclohex-2-en-1-yl]methanediol;ethane
CID 143031665
cyclohex-2-en-1-yl 3-methylbutanoate
CID 3016266
methyl 2-cyclobutyl-3-(cyclobutylamino)propanoate
CID 117245680
3-amino-3-cyclohex-2-en-1-ylpropan-1-ol
CID 68852884

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyclohex-2-en-1-ylbutanedioate?
The IUPAC name of dimethyl 2-cyclohex-2-en-1-ylbutanedioate (CID 121012501) is dimethyl 2-cyclohex-2-en-1-ylbutanedioate.
What is the SMILES notation for dimethyl 2-cyclohex-2-en-1-ylbutanedioate?
The canonical SMILES for dimethyl 2-cyclohex-2-en-1-ylbutanedioate is COC(=O)CC(C(=O)OC)C1C=CCCC1.
What is the InChIKey of dimethyl 2-cyclohex-2-en-1-ylbutanedioate?
The InChIKey is NKZNZWLZHZJVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-15-11(13)8-10(12(14)16-2)9-6-4-3-5-7-9/h4,6,9-10H,3,5,7-8H2,1-2H3.
What are the key properties of dimethyl 2-cyclohex-2-en-1-ylbutanedioate?
dimethyl 2-cyclohex-2-en-1-ylbutanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyclohex-2-en-1-ylbutanedioate is sourced from PubChem (CID 121012501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).