2,3,3-trimethylpent-4-enoic acid

C8H14O2 — CID 549584

IUPAC2,3,3-trimethylpent-4-enoic acid
SMILESC=CC(C)(C)C(C)C(=O)O
InChIInChI=1S/C8H14O2/c1-5-8(3,4)6(2)7(9)10/h5-6H,1H2,2-4H3,(H,9,10)
InChIKeyQRSJWGNRSRRNEC-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.92
Rot. Bonds3

About 2,3,3-trimethylpent-4-enoic acid

2,3,3-trimethylpent-4-enoic acid (PubChem CID 549584) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2,3,3-trimethylpent-4-enoic acid.

Molecular Properties

Compound Name2,3,3-trimethylpent-4-enoic acid
PubChem CID549584
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2,3,3-trimethylpent-4-enoic acid
SMILESC=CC(C)(C)C(C)C(=O)O
InChIInChI=1S/C8H14O2/c1-5-8(3,4)6(2)7(9)10/h5-6H,1H2,2-4H3,(H,9,10)
InChIKeyQRSJWGNRSRRNEC-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-trimethyl-4-oxobutanoic acid
CID 88875701
(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
CID 102004130
(2R)-2-hydroxy-2,3-dimethylbutanedioic acid
CID 87312032
3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid
CID 23555180
methyl 2-amino-3,3-dimethylpent-4-enoate
CID 22592920
2-ethenyl-2-methylbut-3-enoic acid
CID 54134435
(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid
CID 12681398
(2R)-2-hydroxy-3,3-dimethyl-1-phenylpent-4-en-1-one
CID 134993286
(E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid
CID 146682851
5-hydroxy-4,4-dimethylhex-2-enoic acid
CID 163125157
(2S)-2-hydroxy-2-methylbut-3-enoic acid
CID 11205735
(3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one
CID 121323798

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylpent-4-enoic acid?
The IUPAC name of 2,3,3-trimethylpent-4-enoic acid (CID 549584) is 2,3,3-trimethylpent-4-enoic acid.
What is the SMILES notation for 2,3,3-trimethylpent-4-enoic acid?
The canonical SMILES for 2,3,3-trimethylpent-4-enoic acid is C=CC(C)(C)C(C)C(=O)O.
What is the InChIKey of 2,3,3-trimethylpent-4-enoic acid?
The InChIKey is QRSJWGNRSRRNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-8(3,4)6(2)7(9)10/h5-6H,1H2,2-4H3,(H,9,10).
What are the key properties of 2,3,3-trimethylpent-4-enoic acid?
2,3,3-trimethylpent-4-enoic acid has a molecular weight of 142.20 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylpent-4-enoic acid is sourced from PubChem (CID 549584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).