hepta-1,6-dien-4-yl acetate

C9H14O2 — CID 18541556

IUPAChepta-1,6-dien-4-yl acetate
SMILESC=CCC(CC=C)OC(C)=O
InChIInChI=1S/C9H14O2/c1-4-6-9(7-5-2)11-8(3)10/h4-5,9H,1-2,6-7H2,3H3
InChIKeyGGOHGGVWCJPFTK-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds5

About hepta-1,6-dien-4-yl acetate

hepta-1,6-dien-4-yl acetate (PubChem CID 18541556) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is hepta-1,6-dien-4-yl acetate.

Molecular Properties

Compound Namehepta-1,6-dien-4-yl acetate
PubChem CID18541556
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namehepta-1,6-dien-4-yl acetate
SMILESC=CCC(CC=C)OC(C)=O
InChIInChI=1S/C9H14O2/c1-4-6-9(7-5-2)11-8(3)10/h4-5,9H,1-2,6-7H2,3H3
InChIKeyGGOHGGVWCJPFTK-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 hepta-1,6-dien-4-yl acetate?
The IUPAC name of hepta-1,6-dien-4-yl acetate (CID 18541556) is hepta-1,6-dien-4-yl acetate.
What is the SMILES notation for hepta-1,6-dien-4-yl acetate?
The canonical SMILES for hepta-1,6-dien-4-yl acetate is C=CCC(CC=C)OC(C)=O.
What is the InChIKey of hepta-1,6-dien-4-yl acetate?
The InChIKey is GGOHGGVWCJPFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-9(7-5-2)11-8(3)10/h4-5,9H,1-2,6-7H2,3H3.
What are the key properties of hepta-1,6-dien-4-yl acetate?
hepta-1,6-dien-4-yl acetate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-yl acetate is sourced from PubChem (CID 18541556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).