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

C24H42O4 — CID 91694934

IUPAC1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H42O4/c1-5-6-19-27-23(25)16-11-9-7-8-10-12-17-24(26)28-20-18-22(4)15-13-14-21(2)3/h14,18H,5-13,15-17,19-20H2,1-4H3/b22-18+
InChIKeyFAKMWWJBXOOCDJ-RELWKKBWSA-N
MW394.60 g/mol
LogP6.69
Rot. Bonds17

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

1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate (PubChem CID 91694934) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate.

Molecular Properties

Compound Name1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate
PubChem CID91694934
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H42O4/c1-5-6-19-27-23(25)16-11-9-7-8-10-12-17-24(26)28-20-18-22(4)15-13-14-21(2)3/h14,18H,5-13,15-17,19-20H2,1-4H3/b22-18+
InChIKeyFAKMWWJBXOOCDJ-RELWKKBWSA-N
XLogP6.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.69
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

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Ethyl linolenate
CID 5367460
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234
2-Hexenyl octanoate, (E)-
CID 5365136
Geranyl hexanoate
CID 5365992
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Lauryl Oleate
CID 6437535
Linalyl octanoate
CID 61435
9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
CID 6436361

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate?
The IUPAC name of 1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate (CID 91694934) is 1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate.
What is the SMILES notation for 1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate?
The canonical SMILES for 1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate is CCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate?
The InChIKey is FAKMWWJBXOOCDJ-RELWKKBWSA-N. The full InChI is InChI=1S/C24H42O4/c1-5-6-19-27-23(25)16-11-9-7-8-10-12-17-24(26)28-20-18-22(4)15-13-14-21(2)3/h14,18H,5-13,15-17,19-20H2,1-4H3/b22-18+.
What are the key properties of 1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate?
1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate has a molecular weight of 394.60 g/mol, XLogP of 6.69, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate is sourced from PubChem (CID 91694934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).