bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate

C20H30O4 — CID 101305804

IUPACbis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate
SMILESC=CCCCCOC(=O)C1C=CCCC1C(=O)OCCCCC=C
InChIInChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h3-4,9,13,17-18H,1-2,5-8,10-12,14-16H2
InChIKeyAHTNPEQPVVAZAU-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.37
Rot. Bonds12

About bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate

bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 101305804) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate
PubChem CID101305804
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namebis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate
SMILESC=CCCCCOC(=O)C1C=CCCC1C(=O)OCCCCC=C
InChIInChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h3-4,9,13,17-18H,1-2,5-8,10-12,14-16H2
InChIKeyAHTNPEQPVVAZAU-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
CID 67041246
2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
CID 152705261
6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
CID 160859102
2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
CID 151490807
2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate
CID 158772879
bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate
CID 139640338
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175
bis[(E)-oct-1-enyl] cyclohex-3-ene-1,2-dicarboxylate
CID 101305832
ethyl 6-carbamoylcyclohex-2-ene-1-carboxylate
CID 54124837
dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
CID 134992131

Frequently Asked Questions

What is the IUPAC name of bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate (CID 101305804) is bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate is C=CCCCCOC(=O)C1C=CCCC1C(=O)OCCCCC=C.
What is the InChIKey of bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is AHTNPEQPVVAZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h3-4,9,13,17-18H,1-2,5-8,10-12,14-16H2.
What are the key properties of bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate?
bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 101305804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).