3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate

C18H30O2 — CID 87459226

IUPAC3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CCC/C=C\CC
InChIInChI=1S/C18H30O2/c1-6-8-9-10-11-14-17(19)20-18(5,7-2)15-12-13-16(3)4/h7-9,13H,2,6,10-12,14-15H2,1,3-5H3/b9-8-
InChIKeyUGTWOZVQODRKJR-HJWRWDBZSA-N
MW278.44 g/mol
LogP5.36
Rot. Bonds10

About 3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate

3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate (PubChem CID 87459226) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate
PubChem CID87459226
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CCC/C=C\CC
InChIInChI=1S/C18H30O2/c1-6-8-9-10-11-14-17(19)20-18(5,7-2)15-12-13-16(3)4/h7-9,13H,2,6,10-12,14-15H2,1,3-5H3/b9-8-
InChIKeyUGTWOZVQODRKJR-HJWRWDBZSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.36
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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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate (CID 87459226) is 3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate is C=CC(C)(CCC=C(C)C)OC(=O)CCC/C=C\CC.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate?
The InChIKey is UGTWOZVQODRKJR-HJWRWDBZSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-8-9-10-11-14-17(19)20-18(5,7-2)15-12-13-16(3)4/h7-9,13H,2,6,10-12,14-15H2,1,3-5H3/b9-8-.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate?
3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate has a molecular weight of 278.44 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate is sourced from PubChem (CID 87459226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).