3-acetylhept-6-enyl 2-methoxypropanoate

C13H22O4 — CID 58838645

IUPAC3-acetylhept-6-enyl 2-methoxypropanoate
SMILESC=CCCC(CCOC(=O)C(C)OC)C(C)=O
InChIInChI=1S/C13H22O4/c1-5-6-7-12(10(2)14)8-9-17-13(15)11(3)16-4/h5,11-12H,1,6-9H2,2-4H3
InChIKeyVXSFUZZVAXBLTE-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.13
Rot. Bonds9

About 3-acetylhept-6-enyl 2-methoxypropanoate

3-acetylhept-6-enyl 2-methoxypropanoate (PubChem CID 58838645) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-acetylhept-6-enyl 2-methoxypropanoate.

Molecular Properties

Compound Name3-acetylhept-6-enyl 2-methoxypropanoate
PubChem CID58838645
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-acetylhept-6-enyl 2-methoxypropanoate
SMILESC=CCCC(CCOC(=O)C(C)OC)C(C)=O
InChIInChI=1S/C13H22O4/c1-5-6-7-12(10(2)14)8-9-17-13(15)11(3)16-4/h5,11-12H,1,6-9H2,2-4H3
InChIKeyVXSFUZZVAXBLTE-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.13
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-acetylhept-6-enyl 2-methoxypropanoate?
The IUPAC name of 3-acetylhept-6-enyl 2-methoxypropanoate (CID 58838645) is 3-acetylhept-6-enyl 2-methoxypropanoate.
What is the SMILES notation for 3-acetylhept-6-enyl 2-methoxypropanoate?
The canonical SMILES for 3-acetylhept-6-enyl 2-methoxypropanoate is C=CCCC(CCOC(=O)C(C)OC)C(C)=O.
What is the InChIKey of 3-acetylhept-6-enyl 2-methoxypropanoate?
The InChIKey is VXSFUZZVAXBLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-7-12(10(2)14)8-9-17-13(15)11(3)16-4/h5,11-12H,1,6-9H2,2-4H3.
What are the key properties of 3-acetylhept-6-enyl 2-methoxypropanoate?
3-acetylhept-6-enyl 2-methoxypropanoate has a molecular weight of 242.31 g/mol, XLogP of 2.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylhept-6-enyl 2-methoxypropanoate is sourced from PubChem (CID 58838645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).