4,5-dimethyl-2-methylidenehexanoic acid

C9H16O2 — CID 88826259

IUPAC4,5-dimethyl-2-methylidenehexanoic acid
SMILESC=C(CC(C)C(C)C)C(=O)O
InChIInChI=1S/C9H16O2/c1-6(2)7(3)5-8(4)9(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyZYRCLBSESKYZPK-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.31
Rot. Bonds4

About 4,5-dimethyl-2-methylidenehexanoic acid

4,5-dimethyl-2-methylidenehexanoic acid (PubChem CID 88826259) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4,5-dimethyl-2-methylidenehexanoic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-methylidenehexanoic acid
PubChem CID88826259
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4,5-dimethyl-2-methylidenehexanoic acid
SMILESC=C(CC(C)C(C)C)C(=O)O
InChIInChI=1S/C9H16O2/c1-6(2)7(3)5-8(4)9(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyZYRCLBSESKYZPK-UHFFFAOYSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-2-methylideneheptanoic acid
CID 87749992
2-methylidene-4-propoxypentanoic acid
CID 22065599
4,5-dimethylhex-1-en-2-amine
CID 129255783
2-fluoro-4-methylidenepentanedioic acid
CID 87321628
4-methyl-2-methylideneheptadecanoic acid
CID 123985234
2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid
CID 87787659
(2S)-2-amino-4-methylidenepentanedioic acid;hydrochloride
CID 46845579
propane;2-(sulfanylmethyl)prop-2-enoic acid
CID 88805999
methyl 3,4-dimethylpentanoate
CID 554058
4-(1-adamantyl)-2-methylidenepentanoic acid
CID 66657473
(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid
CID 10036404
6-hydroxy-5-methyl-2-methylideneoctanoic acid
CID 57135378

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-methylidenehexanoic acid?
The IUPAC name of 4,5-dimethyl-2-methylidenehexanoic acid (CID 88826259) is 4,5-dimethyl-2-methylidenehexanoic acid.
What is the SMILES notation for 4,5-dimethyl-2-methylidenehexanoic acid?
The canonical SMILES for 4,5-dimethyl-2-methylidenehexanoic acid is C=C(CC(C)C(C)C)C(=O)O.
What is the InChIKey of 4,5-dimethyl-2-methylidenehexanoic acid?
The InChIKey is ZYRCLBSESKYZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-6(2)7(3)5-8(4)9(10)11/h6-7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 4,5-dimethyl-2-methylidenehexanoic acid?
4,5-dimethyl-2-methylidenehexanoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-methylidenehexanoic acid is sourced from PubChem (CID 88826259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).