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

C22H38O4 — CID 91700326

IUPAC1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C22H38O4/c1-6-8-12-20(7-2)17-26-22(24)14-13-21(23)25-16-15-19(5)11-9-10-18(3)4/h10,15,20H,6-9,11-14,16-17H2,1-5H3/b19-15-
InChIKeyJRYFMNHVDFYNJA-CYVLTUHYSA-N
MW366.54 g/mol
LogP5.76
Rot. Bonds14

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

1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate (PubChem CID 91700326) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate.

Molecular Properties

Compound Name1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate
PubChem CID91700326
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C22H38O4/c1-6-8-12-20(7-2)17-26-22(24)14-13-21(23)25-16-15-19(5)11-9-10-18(3)4/h10,15,20H,6-9,11-14,16-17H2,1-5H3/b19-15-
InChIKeyJRYFMNHVDFYNJA-CYVLTUHYSA-N
XLogP5.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Succinic acid, di(neryl) ester
CID 57495010
1,2-Bis(2-ethylhexyl) 4-cyclohexene-1,2-dicarboxylate
CID 520413
Perillyl butyrate
CID 10398645
Digeranyl Succinate
CID 22593555
Succinic acid, di(3,7-dimethyloct-6-en-1-yl) ester
CID 90759830
Bis(2-ethylhexyl) methylenesuccinate
CID 261108
[(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate
CID 162892777
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 2-methylbutanoate
CID 91753255
1,8(10)-p-Menthadien-9-yl 3-methylbutanoate
CID 91753256
(4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one
CID 162413549

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate?
The IUPAC name of 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate (CID 91700326) is 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate.
What is the SMILES notation for 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate?
The canonical SMILES for 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate is CCCCC(CC)COC(=O)CCC(=O)OC/C=C(/C)CCC=C(C)C.
What is the InChIKey of 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate?
The InChIKey is JRYFMNHVDFYNJA-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H38O4/c1-6-8-12-20(7-2)17-26-22(24)14-13-21(23)25-16-15-19(5)11-9-10-18(3)4/h10,15,20H,6-9,11-14,16-17H2,1-5H3/b19-15-.
What are the key properties of 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate?
1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate has a molecular weight of 366.54 g/mol, XLogP of 5.76, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(2-ethylhexyl) butanedioate is sourced from PubChem (CID 91700326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).