3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol

C22H40O3 — CID 22134021

IUPAC3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESC=CC(C)(CCC=C(C)C)OC(C)=O.CC1CCC(C(C)C)C(O)C1
InChIInChI=1S/C12H20O2.C10H20O/c1-6-12(5,14-11(4)13)9-7-8-10(2)3;1-7(2)9-5-4-8(3)6-10(9)11/h6,8H,1,7,9H2,2-5H3;7-11H,4-6H2,1-3H3
InChIKeyPUCMPLLBZFDJAJ-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.68
Rot. Bonds6

About 3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol

3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol (PubChem CID 22134021) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol
PubChem CID22134021
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESC=CC(C)(CCC=C(C)C)OC(C)=O.CC1CCC(C(C)C)C(O)C1
InChIInChI=1S/C12H20O2.C10H20O/c1-6-12(5,14-11(4)13)9-7-8-10(2)3;1-7(2)9-5-4-8(3)6-10(9)11/h6,8H,1,7,9H2,2-5H3;7-11H,4-6H2,1-3H3
InChIKeyPUCMPLLBZFDJAJ-UHFFFAOYSA-N
XLogP5.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol (CID 22134021) is 3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol is C=CC(C)(CCC=C(C)C)OC(C)=O.CC1CCC(C(C)C)C(O)C1.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol?
The InChIKey is PUCMPLLBZFDJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2.C10H20O/c1-6-12(5,14-11(4)13)9-7-8-10(2)3;1-7(2)9-5-4-8(3)6-10(9)11/h6,8H,1,7,9H2,2-5H3;7-11H,4-6H2,1-3H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol?
3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol has a molecular weight of 352.56 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 22134021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).