3,7-dimethyloct-6-enyl dodecanoate

C22H42O2 — CID 21263168

IUPAC3,7-dimethyloct-6-enyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C22H42O2/c1-5-6-7-8-9-10-11-12-13-17-22(23)24-19-18-21(4)16-14-15-20(2)3/h15,21H,5-14,16-19H2,1-4H3
InChIKeyGARTVHIDFKCTCG-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.22
Rot. Bonds16

About 3,7-dimethyloct-6-enyl dodecanoate

3,7-dimethyloct-6-enyl dodecanoate (PubChem CID 21263168) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl dodecanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl dodecanoate
PubChem CID21263168
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name3,7-dimethyloct-6-enyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C22H42O2/c1-5-6-7-8-9-10-11-12-13-17-22(23)24-19-18-21(4)16-14-15-20(2)3/h15,21H,5-14,16-19H2,1-4H3
InChIKeyGARTVHIDFKCTCG-UHFFFAOYSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.22
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 dodecanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl dodecanoate (CID 21263168) is 3,7-dimethyloct-6-enyl dodecanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl dodecanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl dodecanoate is CCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl dodecanoate?
The InChIKey is GARTVHIDFKCTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-5-6-7-8-9-10-11-12-13-17-22(23)24-19-18-21(4)16-14-15-20(2)3/h15,21H,5-14,16-19H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl dodecanoate?
3,7-dimethyloct-6-enyl dodecanoate has a molecular weight of 338.58 g/mol, XLogP of 7.22, 16 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 dodecanoate is sourced from PubChem (CID 21263168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).