methyl 5-acetyloxyhept-6-enoate

C10H16O4 — CID 12813429

IUPACmethyl 5-acetyloxyhept-6-enoate
SMILESC=CC(CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C10H16O4/c1-4-9(14-8(2)11)6-5-7-10(12)13-3/h4,9H,1,5-7H2,2-3H3
InChIKeyAOQPSJCBTBKCHK-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds6

About methyl 5-acetyloxyhept-6-enoate

methyl 5-acetyloxyhept-6-enoate (PubChem CID 12813429) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 5-acetyloxyhept-6-enoate.

Molecular Properties

Compound Namemethyl 5-acetyloxyhept-6-enoate
PubChem CID12813429
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 5-acetyloxyhept-6-enoate
SMILESC=CC(CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C10H16O4/c1-4-9(14-8(2)11)6-5-7-10(12)13-3/h4,9H,1,5-7H2,2-3H3
InChIKeyAOQPSJCBTBKCHK-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
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 methyl 5-acetyloxyhept-6-enoate?
The IUPAC name of methyl 5-acetyloxyhept-6-enoate (CID 12813429) is methyl 5-acetyloxyhept-6-enoate.
What is the SMILES notation for methyl 5-acetyloxyhept-6-enoate?
The canonical SMILES for methyl 5-acetyloxyhept-6-enoate is C=CC(CCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 5-acetyloxyhept-6-enoate?
The InChIKey is AOQPSJCBTBKCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-9(14-8(2)11)6-5-7-10(12)13-3/h4,9H,1,5-7H2,2-3H3.
What are the key properties of methyl 5-acetyloxyhept-6-enoate?
methyl 5-acetyloxyhept-6-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxyhept-6-enoate is sourced from PubChem (CID 12813429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).