3,7-dimethyloct-6-enyl decanoate

C20H38O2 — CID 57353225

IUPAC3,7-dimethyloct-6-enyl decanoate
SMILESCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h13,19H,5-12,14-17H2,1-4H3
InChIKeyXQIVXZXBZSEVKC-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.44
Rot. Bonds14

About 3,7-dimethyloct-6-enyl decanoate

3,7-dimethyloct-6-enyl decanoate (PubChem CID 57353225) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl decanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl decanoate
PubChem CID57353225
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name3,7-dimethyloct-6-enyl decanoate
SMILESCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h13,19H,5-12,14-17H2,1-4H3
InChIKeyXQIVXZXBZSEVKC-UHFFFAOYSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.44
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 decanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl decanoate (CID 57353225) is 3,7-dimethyloct-6-enyl decanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl decanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl decanoate is CCCCCCCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl decanoate?
The InChIKey is XQIVXZXBZSEVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h13,19H,5-12,14-17H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl decanoate?
3,7-dimethyloct-6-enyl decanoate has a molecular weight of 310.52 g/mol, XLogP of 6.44, 14 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 decanoate is sourced from PubChem (CID 57353225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).