3,7-dimethyloct-6-enyl octadecanoate

C28H54O2 — CID 91697654

IUPAC3,7-dimethyloct-6-enyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C28H54O2/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/h21,27H,5-20,22-25H2,1-4H3
InChIKeyUTULGKGDQRRQHR-UHFFFAOYSA-N
MW422.74 g/mol
LogP9.56
Rot. Bonds22

About 3,7-dimethyloct-6-enyl octadecanoate

3,7-dimethyloct-6-enyl octadecanoate (PubChem CID 91697654) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl octadecanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl octadecanoate
PubChem CID91697654
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name3,7-dimethyloct-6-enyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C28H54O2/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/h21,27H,5-20,22-25H2,1-4H3
InChIKeyUTULGKGDQRRQHR-UHFFFAOYSA-N
XLogP9.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.56
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 octadecanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl octadecanoate (CID 91697654) is 3,7-dimethyloct-6-enyl octadecanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl octadecanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl octadecanoate?
The InChIKey is UTULGKGDQRRQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O2/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/h21,27H,5-20,22-25H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl octadecanoate?
3,7-dimethyloct-6-enyl octadecanoate has a molecular weight of 422.74 g/mol, XLogP of 9.56, 22 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 octadecanoate is sourced from PubChem (CID 91697654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).