diethyl 2-(cyclohexen-1-yl)butanedioate

C14H22O4 — CID 12566156

IUPACdiethyl 2-(cyclohexen-1-yl)butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C1=CCCCC1
InChIInChI=1S/C14H22O4/c1-3-17-13(15)10-12(14(16)18-4-2)11-8-6-5-7-9-11/h8,12H,3-7,9-10H2,1-2H3
InChIKeyXHGWNQXGRTUHNU-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds6

About diethyl 2-(cyclohexen-1-yl)butanedioate

diethyl 2-(cyclohexen-1-yl)butanedioate (PubChem CID 12566156) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-(cyclohexen-1-yl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(cyclohexen-1-yl)butanedioate
PubChem CID12566156
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-(cyclohexen-1-yl)butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C1=CCCCC1
InChIInChI=1S/C14H22O4/c1-3-17-13(15)10-12(14(16)18-4-2)11-8-6-5-7-9-11/h8,12H,3-7,9-10H2,1-2H3
InChIKeyXHGWNQXGRTUHNU-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.62
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

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156
Citronellyl octanoate
CID 527286
3,7-Dimethyloct-6-en-1-yl palmitate
CID 54526177
1-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 106571
Butanedioic acid, 2-(dodecen-1-yl)-, mono(2-methylpropyl) ester
CID 6436451
(1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
CID 927461
methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate
CID 122182498
Ethyl (1'-cyclohexenyl)acetate
CID 138327
4-(4-Methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
CID 3768552

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(cyclohexen-1-yl)butanedioate?
The IUPAC name of diethyl 2-(cyclohexen-1-yl)butanedioate (CID 12566156) is diethyl 2-(cyclohexen-1-yl)butanedioate.
What is the SMILES notation for diethyl 2-(cyclohexen-1-yl)butanedioate?
The canonical SMILES for diethyl 2-(cyclohexen-1-yl)butanedioate is CCOC(=O)CC(C(=O)OCC)C1=CCCCC1.
What is the InChIKey of diethyl 2-(cyclohexen-1-yl)butanedioate?
The InChIKey is XHGWNQXGRTUHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-17-13(15)10-12(14(16)18-4-2)11-8-6-5-7-9-11/h8,12H,3-7,9-10H2,1-2H3.
What are the key properties of diethyl 2-(cyclohexen-1-yl)butanedioate?
diethyl 2-(cyclohexen-1-yl)butanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(cyclohexen-1-yl)butanedioate is sourced from PubChem (CID 12566156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).