2-methylidenebutanoic acid;2-methylidenehexanoic acid

C12H20O4 — CID 87730844

IUPAC2-methylidenebutanoic acid;2-methylidenehexanoic acid
SMILESC=C(CC)C(=O)O.C=C(CCCC)C(=O)O
InChIInChI=1S/C7H12O2.C5H8O2/c1-3-4-5-6(2)7(8)9;1-3-4(2)5(6)7/h2-5H2,1H3,(H,8,9);2-3H2,1H3,(H,6,7)
InChIKeyLODZMVZQYQNUQU-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.85
Rot. Bonds6

About 2-methylidenebutanoic acid;2-methylidenehexanoic acid

2-methylidenebutanoic acid;2-methylidenehexanoic acid (PubChem CID 87730844) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-methylidenebutanoic acid;2-methylidenehexanoic acid.

Molecular Properties

Compound Name2-methylidenebutanoic acid;2-methylidenehexanoic acid
PubChem CID87730844
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-methylidenebutanoic acid;2-methylidenehexanoic acid
SMILESC=C(CC)C(=O)O.C=C(CCCC)C(=O)O
InChIInChI=1S/C7H12O2.C5H8O2/c1-3-4-5-6(2)7(8)9;1-3-4(2)5(6)7/h2-5H2,1H3,(H,8,9);2-3H2,1H3,(H,6,7)
InChIKeyLODZMVZQYQNUQU-UHFFFAOYSA-N
XLogP2.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenehexanoic acid;zinc
CID 174824467
ethane;2-methylidenehexanoic acid
CID 162072915
2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile
CID 87469422
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride
CID 173194624
lithium;hydride;2-methylidenebutanoic acid
CID 174729708
carbonic acid;2-methylidenebutanoic acid;hydrofluoride
CID 87502083
3-methylideneoctan-4-one
CID 11815902
(2H)chlorane;2-methylidenebutanoic acid
CID 159149807
2-methylidenepentanoic acid;hydrate
CID 88770361
2-methylidene-5-pentoxypentanoic acid
CID 87899269

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoic acid;2-methylidenehexanoic acid?
The IUPAC name of 2-methylidenebutanoic acid;2-methylidenehexanoic acid (CID 87730844) is 2-methylidenebutanoic acid;2-methylidenehexanoic acid.
What is the SMILES notation for 2-methylidenebutanoic acid;2-methylidenehexanoic acid?
The canonical SMILES for 2-methylidenebutanoic acid;2-methylidenehexanoic acid is C=C(CC)C(=O)O.C=C(CCCC)C(=O)O.
What is the InChIKey of 2-methylidenebutanoic acid;2-methylidenehexanoic acid?
The InChIKey is LODZMVZQYQNUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H8O2/c1-3-4-5-6(2)7(8)9;1-3-4(2)5(6)7/h2-5H2,1H3,(H,8,9);2-3H2,1H3,(H,6,7).
What are the key properties of 2-methylidenebutanoic acid;2-methylidenehexanoic acid?
2-methylidenebutanoic acid;2-methylidenehexanoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoic acid;2-methylidenehexanoic acid is sourced from PubChem (CID 87730844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).