6,6-diethoxy-2-methylidenehexanoic acid

C11H20O4 — CID 54416566

IUPAC6,6-diethoxy-2-methylidenehexanoic acid
SMILESC=C(CCCC(OCC)OCC)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-14-10(15-5-2)8-6-7-9(3)11(12)13/h10H,3-8H2,1-2H3,(H,12,13)
InChIKeyVXWGFXWDPRNXQM-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.20
Rot. Bonds9

About 6,6-diethoxy-2-methylidenehexanoic acid

6,6-diethoxy-2-methylidenehexanoic acid (PubChem CID 54416566) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 6,6-diethoxy-2-methylidenehexanoic acid.

Molecular Properties

Compound Name6,6-diethoxy-2-methylidenehexanoic acid
PubChem CID54416566
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name6,6-diethoxy-2-methylidenehexanoic acid
SMILESC=C(CCCC(OCC)OCC)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-14-10(15-5-2)8-6-7-9(3)11(12)13/h10H,3-8H2,1-2H3,(H,12,13)
InChIKeyVXWGFXWDPRNXQM-UHFFFAOYSA-N
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.20
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 6,6-diethoxy-2-methylidenehexanoic acid?
The IUPAC name of 6,6-diethoxy-2-methylidenehexanoic acid (CID 54416566) is 6,6-diethoxy-2-methylidenehexanoic acid.
What is the SMILES notation for 6,6-diethoxy-2-methylidenehexanoic acid?
The canonical SMILES for 6,6-diethoxy-2-methylidenehexanoic acid is C=C(CCCC(OCC)OCC)C(=O)O.
What is the InChIKey of 6,6-diethoxy-2-methylidenehexanoic acid?
The InChIKey is VXWGFXWDPRNXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-14-10(15-5-2)8-6-7-9(3)11(12)13/h10H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 6,6-diethoxy-2-methylidenehexanoic acid?
6,6-diethoxy-2-methylidenehexanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethoxy-2-methylidenehexanoic acid is sourced from PubChem (CID 54416566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).