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

C31H56O4 — CID 91694972

IUPAC10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H56O4/c1-5-6-7-8-9-10-13-16-19-26-34-30(32)23-17-14-11-12-15-18-24-31(33)35-27-25-29(4)22-20-21-28(2)3/h21,25H,5-20,22-24,26-27H2,1-4H3/b29-25+
InChIKeySHJCZEHSBOFEON-XLVZBRSZSA-N
MW492.79 g/mol
LogP9.42
Rot. Bonds24

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

10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate (PubChem CID 91694972) has the molecular formula C31H56O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate.

Molecular Properties

Compound Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate
PubChem CID91694972
Molecular FormulaC31H56O4
Molecular Weight492.79 g/mol
Exact Mass492.42
IUPAC Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H56O4/c1-5-6-7-8-9-10-13-16-19-26-34-30(32)23-17-14-11-12-15-18-24-31(33)35-27-25-29(4)22-20-21-28(2)3/h21,25H,5-20,22-24,26-27H2,1-4H3/b29-25+
InChIKeySHJCZEHSBOFEON-XLVZBRSZSA-N
XLogP9.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 59.42
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 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate?
The IUPAC name of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate (CID 91694972) is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate.
What is the SMILES notation for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate?
The canonical SMILES for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate is CCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate?
The InChIKey is SHJCZEHSBOFEON-XLVZBRSZSA-N. The full InChI is InChI=1S/C31H56O4/c1-5-6-7-8-9-10-13-16-19-26-34-30(32)23-17-14-11-12-15-18-24-31(33)35-27-25-29(4)22-20-21-28(2)3/h21,25H,5-20,22-24,26-27H2,1-4H3/b29-25+.
What are the key properties of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate?
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-undecyl decanedioate has a molecular weight of 492.79 g/mol, XLogP of 9.42, 24 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-undecyl decanedioate is sourced from PubChem (CID 91694972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).