2-methylidene-4-propoxypentanoic acid

C9H16O3 — CID 22065599

IUPAC2-methylidene-4-propoxypentanoic acid
SMILESC=C(CC(C)OCCC)C(=O)O
InChIInChI=1S/C9H16O3/c1-4-5-12-8(3)6-7(2)9(10)11/h8H,2,4-6H2,1,3H3,(H,10,11)
InChIKeyVOIOFFNPDUOUFJ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.83
Rot. Bonds6

About 2-methylidene-4-propoxypentanoic acid

2-methylidene-4-propoxypentanoic acid (PubChem CID 22065599) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-methylidene-4-propoxypentanoic acid.

Molecular Properties

Compound Name2-methylidene-4-propoxypentanoic acid
PubChem CID22065599
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-methylidene-4-propoxypentanoic acid
SMILESC=C(CC(C)OCCC)C(=O)O
InChIInChI=1S/C9H16O3/c1-4-5-12-8(3)6-7(2)9(10)11/h8H,2,4-6H2,1,3H3,(H,10,11)
InChIKeyVOIOFFNPDUOUFJ-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

propyl 3-propoxybutanoate
CID 175273522
acetic acid;1-methoxy-2-propoxypropane
CID 159297729
3-[2-(1-carboxypropan-2-yloxy)ethoxy]butanoic acid
CID 139938687
4,5-dimethyl-2-methylidenehexanoic acid
CID 88826259
(2R)-2-amino-4-propoxypentanoic acid
CID 89091737
3-hexoxybutanoic acid
CID 43536148
2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 162023815
4-methyl-2-methylideneheptadecanoic acid
CID 123985234
4-pentoxypentan-2-one
CID 64698356
5-(1-ethoxyethoxy)-2-methylidenepentanoic acid
CID 54436382
4-heptoxypentan-2-one
CID 64698347
propyl 4-hydroxy-2-methylidenepentanoate
CID 88746999

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-propoxypentanoic acid?
The IUPAC name of 2-methylidene-4-propoxypentanoic acid (CID 22065599) is 2-methylidene-4-propoxypentanoic acid.
What is the SMILES notation for 2-methylidene-4-propoxypentanoic acid?
The canonical SMILES for 2-methylidene-4-propoxypentanoic acid is C=C(CC(C)OCCC)C(=O)O.
What is the InChIKey of 2-methylidene-4-propoxypentanoic acid?
The InChIKey is VOIOFFNPDUOUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-12-8(3)6-7(2)9(10)11/h8H,2,4-6H2,1,3H3,(H,10,11).
What are the key properties of 2-methylidene-4-propoxypentanoic acid?
2-methylidene-4-propoxypentanoic 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 2-methylidene-4-propoxypentanoic acid is sourced from PubChem (CID 22065599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).