3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate

C28H50O2 — CID 91694865

IUPAC3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C28H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(29)30-25-24-27(4)22-20-21-26(2)3/h9-10,12-13,21,27H,5-8,11,14-20,22-25H2,1-4H3/b10-9-,13-12-
InChIKeyRHFFIMUAJDREAJ-UTJQPWESSA-N
MW418.71 g/mol
LogP9.12
Rot. Bonds20

About 3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate

3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 91694865) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID91694865
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C28H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(29)30-25-24-27(4)22-20-21-26(2)3/h9-10,12-13,21,27H,5-8,11,14-20,22-25H2,1-4H3/b10-9-,13-12-
InChIKeyRHFFIMUAJDREAJ-UTJQPWESSA-N
XLogP9.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 59.12
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-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate (CID 91694865) is 3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is RHFFIMUAJDREAJ-UTJQPWESSA-N. The full InChI is InChI=1S/C28H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(29)30-25-24-27(4)22-20-21-26(2)3/h9-10,12-13,21,27H,5-8,11,14-20,22-25H2,1-4H3/b10-9-,13-12-.
What are the key properties of 3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate?
3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 418.71 g/mol, XLogP of 9.12, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 91694865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).