2-methylideneundecanoic acid

C12H22O2 — CID 10442732

IUPAC2-methylideneundecanoic acid
SMILESC=C(CCCCCCCCC)C(=O)O
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11(2)12(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyDEDAWPIVFBLZMB-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.77
Rot. Bonds9

About 2-methylideneundecanoic acid

2-methylideneundecanoic acid (PubChem CID 10442732) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-methylideneundecanoic acid.

Molecular Properties

Compound Name2-methylideneundecanoic acid
PubChem CID10442732
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-methylideneundecanoic acid
SMILESC=C(CCCCCCCCC)C(=O)O
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11(2)12(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyDEDAWPIVFBLZMB-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methylideneundecanoic acid?
The IUPAC name of 2-methylideneundecanoic acid (CID 10442732) is 2-methylideneundecanoic acid.
What is the SMILES notation for 2-methylideneundecanoic acid?
The canonical SMILES for 2-methylideneundecanoic acid is C=C(CCCCCCCCC)C(=O)O.
What is the InChIKey of 2-methylideneundecanoic acid?
The InChIKey is DEDAWPIVFBLZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11(2)12(13)14/h2-10H2,1H3,(H,13,14).
What are the key properties of 2-methylideneundecanoic acid?
2-methylideneundecanoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylideneundecanoic acid is sourced from PubChem (CID 10442732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).