6-methylhepta-2,5-dien-2-yl acetate

C10H16O2 — CID 129243402

IUPAC6-methylhepta-2,5-dien-2-yl acetate
SMILESCC(=O)OC(C)=CCC=C(C)C
InChIInChI=1S/C10H16O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6-7H,5H2,1-4H3
InChIKeyUQSCPFYWCUSZFQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.81
Rot. Bonds3

About 6-methylhepta-2,5-dien-2-yl acetate

6-methylhepta-2,5-dien-2-yl acetate (PubChem CID 129243402) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 6-methylhepta-2,5-dien-2-yl acetate.

Molecular Properties

Compound Name6-methylhepta-2,5-dien-2-yl acetate
PubChem CID129243402
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name6-methylhepta-2,5-dien-2-yl acetate
SMILESCC(=O)OC(C)=CCC=C(C)C
InChIInChI=1S/C10H16O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6-7H,5H2,1-4H3
InChIKeyUQSCPFYWCUSZFQ-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylhepta-2,5-dien-2-yl acetate?
The IUPAC name of 6-methylhepta-2,5-dien-2-yl acetate (CID 129243402) is 6-methylhepta-2,5-dien-2-yl acetate.
What is the SMILES notation for 6-methylhepta-2,5-dien-2-yl acetate?
The canonical SMILES for 6-methylhepta-2,5-dien-2-yl acetate is CC(=O)OC(C)=CCC=C(C)C.
What is the InChIKey of 6-methylhepta-2,5-dien-2-yl acetate?
The InChIKey is UQSCPFYWCUSZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6-7H,5H2,1-4H3.
What are the key properties of 6-methylhepta-2,5-dien-2-yl acetate?
6-methylhepta-2,5-dien-2-yl acetate has a molecular weight of 168.24 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhepta-2,5-dien-2-yl acetate is sourced from PubChem (CID 129243402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).