2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid

C11H16O3 — CID 90834742

IUPAC2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid
SMILESCC(C)C(=CC1CC=CCO1)C(=O)O
InChIInChI=1S/C11H16O3/c1-8(2)10(11(12)13)7-9-5-3-4-6-14-9/h3-4,7-9H,5-6H2,1-2H3,(H,12,13)
InChIKeyRSSMNIMGSWVUTQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.00
Rot. Bonds3

About 2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid

2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid (PubChem CID 90834742) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid
PubChem CID90834742
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid
SMILESCC(C)C(=CC1CC=CCO1)C(=O)O
InChIInChI=1S/C11H16O3/c1-8(2)10(11(12)13)7-9-5-3-4-6-14-9/h3-4,7-9H,5-6H2,1-2H3,(H,12,13)
InChIKeyRSSMNIMGSWVUTQ-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid?
The IUPAC name of 2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid (CID 90834742) is 2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid?
The canonical SMILES for 2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid is CC(C)C(=CC1CC=CCO1)C(=O)O.
What is the InChIKey of 2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid?
The InChIKey is RSSMNIMGSWVUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(2)10(11(12)13)7-9-5-3-4-6-14-9/h3-4,7-9H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid?
2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid has a molecular weight of 196.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutanoic acid is sourced from PubChem (CID 90834742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).