5-methoxy-2-methylideneheptanoic acid

C9H16O3 — CID 23448523

IUPAC5-methoxy-2-methylideneheptanoic acid
SMILESC=C(CCC(CC)OC)C(=O)O
InChIInChI=1S/C9H16O3/c1-4-8(12-3)6-5-7(2)9(10)11/h8H,2,4-6H2,1,3H3,(H,10,11)
InChIKeyKSTKNIYAKCRLEO-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.83
Rot. Bonds6

About 5-methoxy-2-methylideneheptanoic acid

5-methoxy-2-methylideneheptanoic acid (PubChem CID 23448523) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5-methoxy-2-methylideneheptanoic acid.

Molecular Properties

Compound Name5-methoxy-2-methylideneheptanoic acid
PubChem CID23448523
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5-methoxy-2-methylideneheptanoic acid
SMILESC=C(CCC(CC)OC)C(=O)O
InChIInChI=1S/C9H16O3/c1-4-8(12-3)6-5-7(2)9(10)11/h8H,2,4-6H2,1,3H3,(H,10,11)
InChIKeyKSTKNIYAKCRLEO-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-methyloctan-3-one
CID 168936546
5,5-difluoro-2-methylidenepentanoic acid
CID 23143942
6-hydroxy-5-methyl-2-methylideneoctanoic acid
CID 57135378
5,6-dimethyl-2-methylideneheptanoic acid
CID 87749992
4-methoxy-2-oxohexanoic acid
CID 87467117
6-methyl-2-methylideneoctanoic acid
CID 54361308
5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid
CID 87188350
2-methylidenepentanoic acid;hydrate
CID 88770361
4-ethenoxy-2-methylidenehexanoic acid
CID 123323015
5-acetyloxy-5-chloro-2-methylidenepentanoic acid
CID 54225361
5-hexyl-2-methylidenetridecanoic acid
CID 88921058
2-methylidenehexanoic acid;zinc
CID 174824467

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methylideneheptanoic acid?
The IUPAC name of 5-methoxy-2-methylideneheptanoic acid (CID 23448523) is 5-methoxy-2-methylideneheptanoic acid.
What is the SMILES notation for 5-methoxy-2-methylideneheptanoic acid?
The canonical SMILES for 5-methoxy-2-methylideneheptanoic acid is C=C(CCC(CC)OC)C(=O)O.
What is the InChIKey of 5-methoxy-2-methylideneheptanoic acid?
The InChIKey is KSTKNIYAKCRLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-8(12-3)6-5-7(2)9(10)11/h8H,2,4-6H2,1,3H3,(H,10,11).
What are the key properties of 5-methoxy-2-methylideneheptanoic acid?
5-methoxy-2-methylideneheptanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methylideneheptanoic acid is sourced from PubChem (CID 23448523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).