4-methylhex-5-ynoic acid

C7H10O2 — CID 54051986

IUPAC4-methylhex-5-ynoic acid
SMILESC#CC(C)CCC(=O)O
InChIInChI=1S/C7H10O2/c1-3-6(2)4-5-7(8)9/h1,6H,4-5H2,2H3,(H,8,9)
InChIKeyYSMFQOSQEMHGSD-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.12
Rot. Bonds3

About 4-methylhex-5-ynoic acid

4-methylhex-5-ynoic acid (PubChem CID 54051986) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 4-methylhex-5-ynoic acid.

Molecular Properties

Compound Name4-methylhex-5-ynoic acid
PubChem CID54051986
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name4-methylhex-5-ynoic acid
SMILESC#CC(C)CCC(=O)O
InChIInChI=1S/C7H10O2/c1-3-6(2)4-5-7(8)9/h1,6H,4-5H2,2H3,(H,8,9)
InChIKeyYSMFQOSQEMHGSD-UHFFFAOYSA-N
XLogP1.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-cyanopentanoic acid;2-methylpropan-2-ol
CID 161310964
4-pentan-2-yloxyhex-5-ynoic acid
CID 57206442
magnesium;hydride;4-methylpentanoic acid
CID 174689724
4-hydroxyhept-6-ynoic acid
CID 55299360
(4R)-4-amino-6-methyl-5-oxoheptanoic acid
CID 139478351
4-aminopentanoic acid;ethane
CID 143436801
5-aminohept-6-ynoic acid
CID 71374122
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
CID 87856192
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
4-fluoro-5-methylhexanoic acid
CID 83855194
calcium;hydride;2-methylpentanedioic acid
CID 173414295
(4R)-4-methylsulfanylpentanoic acid
CID 94375114

Frequently Asked Questions

What is the IUPAC name of 4-methylhex-5-ynoic acid?
The IUPAC name of 4-methylhex-5-ynoic acid (CID 54051986) is 4-methylhex-5-ynoic acid.
What is the SMILES notation for 4-methylhex-5-ynoic acid?
The canonical SMILES for 4-methylhex-5-ynoic acid is C#CC(C)CCC(=O)O.
What is the InChIKey of 4-methylhex-5-ynoic acid?
The InChIKey is YSMFQOSQEMHGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-6(2)4-5-7(8)9/h1,6H,4-5H2,2H3,(H,8,9).
What are the key properties of 4-methylhex-5-ynoic acid?
4-methylhex-5-ynoic acid has a molecular weight of 126.15 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhex-5-ynoic acid is sourced from PubChem (CID 54051986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).