10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate

C26H46O4 — CID 91694935

IUPAC10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C26H46O4/c1-22(2)14-12-16-24(5)19-21-30-26(28)18-11-9-7-6-8-10-17-25(27)29-20-13-15-23(3)4/h14,19,23H,6-13,15-18,20-21H2,1-5H3/b24-19+
InChIKeySJAHAIHZFVSTDM-LYBHJNIJSA-N
MW422.65 g/mol
LogP7.32
Rot. Bonds18

About 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate

10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate (PubChem CID 91694935) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate.

Molecular Properties

Compound Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate
PubChem CID91694935
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C26H46O4/c1-22(2)14-12-16-24(5)19-21-30-26(28)18-11-9-7-6-8-10-17-25(27)29-20-13-15-23(3)4/h14,19,23H,6-13,15-18,20-21H2,1-5H3/b24-19+
InChIKeySJAHAIHZFVSTDM-LYBHJNIJSA-N
XLogP7.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.32
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

2-Hexenyl octanoate, (E)-
CID 5365136
Geranyl hexanoate
CID 5365992
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Linalyl octanoate
CID 61435
9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
CID 6436361
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Butyloctyl Oleate
CID 71587487

Frequently Asked Questions

What is the IUPAC name of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate?
The IUPAC name of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate (CID 91694935) is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate.
What is the SMILES notation for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate?
The canonical SMILES for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate is CC(C)=CCC/C(C)=C/COC(=O)CCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate?
The InChIKey is SJAHAIHZFVSTDM-LYBHJNIJSA-N. The full InChI is InChI=1S/C26H46O4/c1-22(2)14-12-16-24(5)19-21-30-26(28)18-11-9-7-6-8-10-17-25(27)29-20-13-15-23(3)4/h14,19,23H,6-13,15-18,20-21H2,1-5H3/b24-19+.
What are the key properties of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate?
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate has a molecular weight of 422.65 g/mol, XLogP of 7.32, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(4-methylpentyl) decanedioate is sourced from PubChem (CID 91694935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).