3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate

C18H30O3 — CID 12965188

IUPAC3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate
SMILESCC(C)=CCCC(C)CCOC(=O)C(=O)C1CCCCC1
InChIInChI=1S/C18H30O3/c1-14(2)8-7-9-15(3)12-13-21-18(20)17(19)16-10-5-4-6-11-16/h8,15-16H,4-7,9-13H2,1-3H3
InChIKeyOBRBVBAQNIGNOT-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.45
Rot. Bonds8

About 3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate

3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate (PubChem CID 12965188) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate
PubChem CID12965188
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate
SMILESCC(C)=CCCC(C)CCOC(=O)C(=O)C1CCCCC1
InChIInChI=1S/C18H30O3/c1-14(2)8-7-9-15(3)12-13-21-18(20)17(19)16-10-5-4-6-11-16/h8,15-16H,4-7,9-13H2,1-3H3
InChIKeyOBRBVBAQNIGNOT-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 2-cyclohexyl-2-oxoacetate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate (CID 12965188) is 3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate is CC(C)=CCCC(C)CCOC(=O)C(=O)C1CCCCC1.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate?
The InChIKey is OBRBVBAQNIGNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-14(2)8-7-9-15(3)12-13-21-18(20)17(19)16-10-5-4-6-11-16/h8,15-16H,4-7,9-13H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate?
3,7-dimethyloct-6-enyl 2-cyclohexyl-2-oxoacetate has a molecular weight of 294.44 g/mol, XLogP of 4.45, 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-cyclohexyl-2-oxoacetate is sourced from PubChem (CID 12965188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).