3,3-diethoxy-2-methylidenepentanoic acid

C10H18O4 — CID 87403796

IUPAC3,3-diethoxy-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(CC)(OCC)OCC
InChIInChI=1S/C10H18O4/c1-5-10(13-6-2,14-7-3)8(4)9(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyZIBDNZKLRXMKJL-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.81
Rot. Bonds7

About 3,3-diethoxy-2-methylidenepentanoic acid

3,3-diethoxy-2-methylidenepentanoic acid (PubChem CID 87403796) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3,3-diethoxy-2-methylidenepentanoic acid.

Molecular Properties

Compound Name3,3-diethoxy-2-methylidenepentanoic acid
PubChem CID87403796
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3,3-diethoxy-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(CC)(OCC)OCC
InChIInChI=1S/C10H18O4/c1-5-10(13-6-2,14-7-3)8(4)9(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyZIBDNZKLRXMKJL-UHFFFAOYSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-2-methylidenepentanoic acid?
The IUPAC name of 3,3-diethoxy-2-methylidenepentanoic acid (CID 87403796) is 3,3-diethoxy-2-methylidenepentanoic acid.
What is the SMILES notation for 3,3-diethoxy-2-methylidenepentanoic acid?
The canonical SMILES for 3,3-diethoxy-2-methylidenepentanoic acid is C=C(C(=O)O)C(CC)(OCC)OCC.
What is the InChIKey of 3,3-diethoxy-2-methylidenepentanoic acid?
The InChIKey is ZIBDNZKLRXMKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-10(13-6-2,14-7-3)8(4)9(11)12/h4-7H2,1-3H3,(H,11,12).
What are the key properties of 3,3-diethoxy-2-methylidenepentanoic acid?
3,3-diethoxy-2-methylidenepentanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-2-methylidenepentanoic acid is sourced from PubChem (CID 87403796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).