[(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate

C19H34O2 — CID 6437207

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate
SMILESCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H34O2/c1-5-6-7-8-9-10-14-19(20)21-16-15-18(4)13-11-12-17(2)3/h12,15H,5-11,13-14,16H2,1-4H3/b18-15+
InChIKeyWVOMTKJRDMPOCF-OBGWFSINSA-N
MW294.48 g/mol
LogP5.97
Rot. Bonds12

About [(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate

[(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate (PubChem CID 6437207) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate
PubChem CID6437207
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate
SMILESCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H34O2/c1-5-6-7-8-9-10-14-19(20)21-16-15-18(4)13-11-12-17(2)3/h12,15H,5-11,13-14,16H2,1-4H3/b18-15+
InChIKeyWVOMTKJRDMPOCF-OBGWFSINSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
Cetyl Oleate
CID 5377655
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234
2-Hexenyl octanoate, (E)-
CID 5365136
Geranyl hexanoate
CID 5365992
Stearyl oleate
CID 5365194
Ethyl (9E,12E,15E)-Octadeca-9,12,15-Trienoate
CID 6371716
9,12-Octadecadienoic acid, ethyl ester
CID 5365672
Oleyl Oleate
CID 5364672

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate (CID 6437207) is [(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate is CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate?
The InChIKey is WVOMTKJRDMPOCF-OBGWFSINSA-N. The full InChI is InChI=1S/C19H34O2/c1-5-6-7-8-9-10-14-19(20)21-16-15-18(4)13-11-12-17(2)3/h12,15H,5-11,13-14,16H2,1-4H3/b18-15+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate has a molecular weight of 294.48 g/mol, XLogP of 5.97, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate is sourced from PubChem (CID 6437207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).