3,7-dimethyloct-6-enyl heptanoate

C17H32O2 — CID 527282

IUPAC3,7-dimethyloct-6-enyl heptanoate
SMILESCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C17H32O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,16H,5-9,11-14H2,1-4H3
InChIKeyJZTNHMKNNVAGPD-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.27
Rot. Bonds11

About 3,7-dimethyloct-6-enyl heptanoate

3,7-dimethyloct-6-enyl heptanoate (PubChem CID 527282) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl heptanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl heptanoate
PubChem CID527282
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name3,7-dimethyloct-6-enyl heptanoate
SMILESCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C17H32O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,16H,5-9,11-14H2,1-4H3
InChIKeyJZTNHMKNNVAGPD-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.27
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 heptanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl heptanoate (CID 527282) is 3,7-dimethyloct-6-enyl heptanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl heptanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl heptanoate is CCCCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl heptanoate?
The InChIKey is JZTNHMKNNVAGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,16H,5-9,11-14H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl heptanoate?
3,7-dimethyloct-6-enyl heptanoate has a molecular weight of 268.44 g/mol, XLogP of 5.27, 11 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 heptanoate is sourced from PubChem (CID 527282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).