3,7-dimethyloct-6-enyl 2-methylpropyl carbonate

C15H28O3 — CID 91711734

IUPAC3,7-dimethyloct-6-enyl 2-methylpropyl carbonate
SMILESCC(C)=CCCC(C)CCOC(=O)OCC(C)C
InChIInChI=1S/C15H28O3/c1-12(2)7-6-8-14(5)9-10-17-15(16)18-11-13(3)4/h7,13-14H,6,8-11H2,1-5H3
InChIKeyIFAKOQBHJOFUBW-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.57
Rot. Bonds8

About 3,7-dimethyloct-6-enyl 2-methylpropyl carbonate

3,7-dimethyloct-6-enyl 2-methylpropyl carbonate (PubChem CID 91711734) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-methylpropyl carbonate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-methylpropyl carbonate
PubChem CID91711734
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name3,7-dimethyloct-6-enyl 2-methylpropyl carbonate
SMILESCC(C)=CCCC(C)CCOC(=O)OCC(C)C
InChIInChI=1S/C15H28O3/c1-12(2)7-6-8-14(5)9-10-17-15(16)18-11-13(3)4/h7,13-14H,6,8-11H2,1-5H3
InChIKeyIFAKOQBHJOFUBW-UHFFFAOYSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.57
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 2-methylpropyl carbonate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-methylpropyl carbonate (CID 91711734) is 3,7-dimethyloct-6-enyl 2-methylpropyl carbonate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-methylpropyl carbonate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-methylpropyl carbonate is CC(C)=CCCC(C)CCOC(=O)OCC(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-methylpropyl carbonate?
The InChIKey is IFAKOQBHJOFUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-12(2)7-6-8-14(5)9-10-17-15(16)18-11-13(3)4/h7,13-14H,6,8-11H2,1-5H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-methylpropyl carbonate?
3,7-dimethyloct-6-enyl 2-methylpropyl carbonate has a molecular weight of 256.39 g/mol, XLogP of 4.57, 8 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 2-methylpropyl carbonate is sourced from PubChem (CID 91711734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).