4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate

C21H34O4 — CID 91694826

IUPAC4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C21H34O4/c1-17(2)8-7-9-18(3)14-15-24-20(22)12-13-21(23)25-16-19-10-5-4-6-11-19/h8,14,19H,4-7,9-13,15-16H2,1-3H3/b18-14+
InChIKeyPDGQJGJZIAJVRG-NBVRZTHBSA-N
MW350.50 g/mol
LogP5.13
Rot. Bonds10

About 4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate

4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate (PubChem CID 91694826) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate
PubChem CID91694826
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C21H34O4/c1-17(2)8-7-9-18(3)14-15-24-20(22)12-13-21(23)25-16-19-10-5-4-6-11-19/h8,14,19H,4-7,9-13,15-16H2,1-3H3/b18-14+
InChIKeyPDGQJGJZIAJVRG-NBVRZTHBSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate with MolForge

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Related Compounds

Perillyl butyrate
CID 10398645
Succinic acid, di(3,7-dimethyloct-6-en-1-yl) ester
CID 90759830
4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate
CID 14109681
CID 156581460
CID 156581460
2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl 3-methylbutanoate
CID 162951635
2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enyl (2R)-2-methylbutanoate
CID 163033544
1,8(10)-p-Menthadien-9-yl propanoate
CID 91748405
1,8(10)-p-Menthadien-9-yl 2-methylbutanoate
CID 91753255
1,8(10)-p-Menthadien-9-yl 3-methylbutanoate
CID 91753256
3-(2-Ethyl-hexyloxycarbonyl)-pent-2-enedioic acid bis-(2-ethyl-hexyl) ester
CID 220133
[(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate
CID 70570122
Chinensen A
CID 171116475

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate (CID 91694826) is 4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate is CC(C)=CCC/C(C)=C/COC(=O)CCC(=O)OCC1CCCCC1.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate?
The InChIKey is PDGQJGJZIAJVRG-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H34O4/c1-17(2)8-7-9-18(3)14-15-24-20(22)12-13-21(23)25-16-19-10-5-4-6-11-19/h8,14,19H,4-7,9-13,15-16H2,1-3H3/b18-14+.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate?
4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate has a molecular weight of 350.50 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclohexylmethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate is sourced from PubChem (CID 91694826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).