3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate

C24H40O4 — CID 174813081

IUPAC3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
SMILESC=CC(C)(CCC=C(C)C)OC(C)=O.CC(=O)OC(C)(C)C1CC=C(C)CC1
InChIInChI=1S/2C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13;1-6-12(5,14-11(4)13)9-7-8-10(2)3/h5,11H,6-8H2,1-4H3;6,8H,1,7,9H2,2-5H3
InChIKeyNXBLCUZPHBHZRR-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.32
Rot. Bonds7

About 3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate

3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate (PubChem CID 174813081) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
PubChem CID174813081
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
SMILESC=CC(C)(CCC=C(C)C)OC(C)=O.CC(=O)OC(C)(C)C1CC=C(C)CC1
InChIInChI=1S/2C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13;1-6-12(5,14-11(4)13)9-7-8-10(2)3/h5,11H,6-8H2,1-4H3;6,8H,1,7,9H2,2-5H3
InChIKeyNXBLCUZPHBHZRR-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate (CID 174813081) is 3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate is C=CC(C)(CCC=C(C)C)OC(C)=O.CC(=O)OC(C)(C)C1CC=C(C)CC1.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate?
The InChIKey is NXBLCUZPHBHZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13;1-6-12(5,14-11(4)13)9-7-8-10(2)3/h5,11H,6-8H2,1-4H3;6,8H,1,7,9H2,2-5H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate?
3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate has a molecular weight of 392.58 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate is sourced from PubChem (CID 174813081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).