6-methylhept-5-enyl acetate

C10H18O2 — CID 11321215

IUPAC6-methylhept-5-enyl acetate
SMILESCC(=O)OCCCCC=C(C)C
InChIInChI=1S/C10H18O2/c1-9(2)7-5-4-6-8-12-10(3)11/h7H,4-6,8H2,1-3H3
InChIKeyYIVBNCBJWCVGKH-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds5

About 6-methylhept-5-enyl acetate

6-methylhept-5-enyl acetate (PubChem CID 11321215) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 6-methylhept-5-enyl acetate.

Molecular Properties

Compound Name6-methylhept-5-enyl acetate
PubChem CID11321215
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name6-methylhept-5-enyl acetate
SMILESCC(=O)OCCCCC=C(C)C
InChIInChI=1S/C10H18O2/c1-9(2)7-5-4-6-8-12-10(3)11/h7H,4-6,8H2,1-3H3
InChIKeyYIVBNCBJWCVGKH-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylhept-5-enyl acetate?
The IUPAC name of 6-methylhept-5-enyl acetate (CID 11321215) is 6-methylhept-5-enyl acetate.
What is the SMILES notation for 6-methylhept-5-enyl acetate?
The canonical SMILES for 6-methylhept-5-enyl acetate is CC(=O)OCCCCC=C(C)C.
What is the InChIKey of 6-methylhept-5-enyl acetate?
The InChIKey is YIVBNCBJWCVGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-9(2)7-5-4-6-8-12-10(3)11/h7H,4-6,8H2,1-3H3.
What are the key properties of 6-methylhept-5-enyl acetate?
6-methylhept-5-enyl acetate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-5-enyl acetate is sourced from PubChem (CID 11321215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).