3,7-dimethyloct-6-enyl octanoate

C18H34O2 — CID 527286

IUPAC3,7-dimethyloct-6-enyl octanoate
SMILESCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C18H34O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,17H,5-10,12-15H2,1-4H3
InChIKeyRDBWSCQYUJLRGB-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.66
Rot. Bonds12

About 3,7-dimethyloct-6-enyl octanoate

3,7-dimethyloct-6-enyl octanoate (PubChem CID 527286) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl octanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl octanoate
PubChem CID527286
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name3,7-dimethyloct-6-enyl octanoate
SMILESCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C18H34O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,17H,5-10,12-15H2,1-4H3
InChIKeyRDBWSCQYUJLRGB-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.66
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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Related Compounds

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Citronellyl butyrate
CID 8835
Ethyl linolenate
CID 5367460
Methyl rhodinolate
CID 61290
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Ethyl Linoleate
CID 5282184
Citronellyl valerate
CID 61416
Oleyl Oleate
CID 5364672
Decyl Oleate
CID 5363234
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl octanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl octanoate (CID 527286) is 3,7-dimethyloct-6-enyl octanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl octanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl octanoate is CCCCCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl octanoate?
The InChIKey is RDBWSCQYUJLRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,17H,5-10,12-15H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl octanoate?
3,7-dimethyloct-6-enyl octanoate has a molecular weight of 282.47 g/mol, XLogP of 5.66, 12 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 octanoate is sourced from PubChem (CID 527286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).