diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate

C24H36O4 — CID 134981978

IUPACdiethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESCCCCC#C/C(C)=C1/CC(C(=O)OCC)(C(=O)OCC)CC=C1CCCC
InChIInChI=1S/C24H36O4/c1-6-10-12-13-14-19(5)21-18-24(22(25)27-8-3,23(26)28-9-4)17-16-20(21)15-11-7-2/h16H,6-12,15,17-18H2,1-5H3/b21-19-
InChIKeyBIKPFSYXDSMGKD-VZCXRCSSSA-N
MW388.55 g/mol
LogP5.52
Rot. Bonds9

About diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate

diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate (PubChem CID 134981978) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate
PubChem CID134981978
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Namediethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESCCCCC#C/C(C)=C1/CC(C(=O)OCC)(C(=O)OCC)CC=C1CCCC
InChIInChI=1S/C24H36O4/c1-6-10-12-13-14-19(5)21-18-24(22(25)27-8-3,23(26)28-9-4)17-16-20(21)15-11-7-2/h16H,6-12,15,17-18H2,1-5H3/b21-19-
InChIKeyBIKPFSYXDSMGKD-VZCXRCSSSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Diethyl 4-ethenyl-5-methyl-3-methylidenecyclohept-4-ene-1,1-dicarboxylate
CID 11709095
Diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 14140229
Dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
CID 72829017
Diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
CID 101198581
Diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
CID 10989981
Dihexadecylpropanedioic acid dioleate
CID 72941631
diethyl 2-but-3-ynyl-2-[(2Z)-cyclooct-2-en-1-yl]propanedioate
CID 11301651
Dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 11514854
diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate
CID 11822449
Dimethyl 5-methylidene-4-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate
CID 12965691
dimethyl 2-[(1R,5R)-5-methoxycarbonylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
CID 13444342
trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327122

Frequently Asked Questions

What is the IUPAC name of diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate (CID 134981978) is diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate is CCCCC#C/C(C)=C1/CC(C(=O)OCC)(C(=O)OCC)CC=C1CCCC.
What is the InChIKey of diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is BIKPFSYXDSMGKD-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H36O4/c1-6-10-12-13-14-19(5)21-18-24(22(25)27-8-3,23(26)28-9-4)17-16-20(21)15-11-7-2/h16H,6-12,15,17-18H2,1-5H3/b21-19-.
What are the key properties of diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate?
diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 388.55 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5Z)-4-butyl-5-oct-3-yn-2-ylidenecyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 134981978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).