dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate

C19H26O4 — CID 10914146

IUPACdimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
SMILESC/C=C/C=C/CC(C=C=C1CCCCC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H26O4/c1-4-5-6-10-14-19(17(20)22-2,18(21)23-3)15-13-16-11-8-7-9-12-16/h4-6,10,15H,7-9,11-12,14H2,1-3H3/b5-4+,10-6+
InChIKeyGSHMPZAWKCHLKE-UMCKCUICSA-N
MW318.41 g/mol
LogP3.89
Rot. Bonds6

About dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate

dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate (PubChem CID 10914146) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
PubChem CID10914146
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namedimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
SMILESC/C=C/C=C/CC(C=C=C1CCCCC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H26O4/c1-4-5-6-10-14-19(17(20)22-2,18(21)23-3)15-13-16-11-8-7-9-12-16/h4-6,10,15H,7-9,11-12,14H2,1-3H3/b5-4+,10-6+
InChIKeyGSHMPZAWKCHLKE-UMCKCUICSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate (CID 10914146) is dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate is C/C=C/C=C/CC(C=C=C1CCCCC1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
The InChIKey is GSHMPZAWKCHLKE-UMCKCUICSA-N. The full InChI is InChI=1S/C19H26O4/c1-4-5-6-10-14-19(17(20)22-2,18(21)23-3)15-13-16-11-8-7-9-12-16/h4-6,10,15H,7-9,11-12,14H2,1-3H3/b5-4+,10-6+.
What are the key properties of dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate has a molecular weight of 318.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate is sourced from PubChem (CID 10914146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).