3,7-Dimethyloct-6-enyl ethyl carbonate

C13H24O3 — CID 15218281

IUPAC3,7-dimethyloct-6-enyl ethyl carbonate
SMILESCCOC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C13H24O3/c1-5-15-13(14)16-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
InChIKeyGXKOFANEAPTOJI-UHFFFAOYSA-N
MW228.33 g/mol
LogP4.50
Rot. Bonds9

About 3,7-Dimethyloct-6-enyl ethyl carbonate

3,7-Dimethyloct-6-enyl ethyl carbonate (PubChem CID 15218281) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl ethyl carbonate.

Molecular Properties

Compound Name3,7-Dimethyloct-6-enyl ethyl carbonate
PubChem CID15218281
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3,7-dimethyloct-6-enyl ethyl carbonate
SMILESCCOC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C13H24O3/c1-5-15-13(14)16-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
InChIKeyGXKOFANEAPTOJI-UHFFFAOYSA-N
XLogP4.50
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity217

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Citronellyl Acetate
CID 9017
Citronellyl formate
CID 7778
Citronellyl propionate
CID 8834
Citronellyl isobutyrate
CID 60985
1,1-Diethoxy-3,7-dimethyloct-6-ene
CID 3018210
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3R)-
CID 6708682
Citronellol acetate, (S)-
CID 6999975
2-Octene, 8-(1-methoxyethoxy)-2,6-dimethyl-
CID 107057
2-Octene, 8,8-dimethoxy-2,6-dimethyl-
CID 102507
2-Octene, 8-(1-ethoxyethoxy)-2,6-dimethyl-
CID 111452
6-Octen-1-ol, 3,7-dimethyl-, propanoate, (R)-
CID 38989039
[(3R)-3,7-dimethyloct-6-enyl] formate
CID 38989047

Frequently Asked Questions

What is the IUPAC name of 3,7-Dimethyloct-6-enyl ethyl carbonate?
The IUPAC name of 3,7-Dimethyloct-6-enyl ethyl carbonate (CID 15218281) is 3,7-dimethyloct-6-enyl ethyl carbonate.
What is the SMILES notation for 3,7-Dimethyloct-6-enyl ethyl carbonate?
The canonical SMILES for 3,7-Dimethyloct-6-enyl ethyl carbonate is CCOC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-Dimethyloct-6-enyl ethyl carbonate?
The InChIKey is GXKOFANEAPTOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-15-13(14)16-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3.
What are the key properties of 3,7-Dimethyloct-6-enyl ethyl carbonate?
3,7-Dimethyloct-6-enyl ethyl carbonate has a molecular weight of 228.33 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-Dimethyloct-6-enyl ethyl carbonate is sourced from PubChem (CID 15218281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).