(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one

C14H26O3 — CID 158678259

IUPAC(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)[C@H](C)C(C)C.CC(C)[C@@H](C)C(=O)O
InChIInChI=1S/C8H14O.C6H12O2/c1-5-8(9)7(4)6(2)3;1-4(2)5(3)6(7)8/h5-7H,1H2,2-4H3;4-5H,1-3H3,(H,7,8)/t7-;5-/m11/s1
InChIKeyIEUHVBBGCRBSLJ-CTUJMYERSA-N
MW242.36 g/mol
LogP3.40
Rot. Bonds5

About (2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one

(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one (PubChem CID 158678259) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one
PubChem CID158678259
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)[C@H](C)C(C)C.CC(C)[C@@H](C)C(=O)O
InChIInChI=1S/C8H14O.C6H12O2/c1-5-8(9)7(4)6(2)3;1-4(2)5(3)6(7)8/h5-7H,1H2,2-4H3;4-5H,1-3H3,(H,7,8)/t7-;5-/m11/s1
InChIKeyIEUHVBBGCRBSLJ-CTUJMYERSA-N
XLogP3.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-4-methylhex-1-en-3-one
CID 174399075
(E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid
CID 87671819
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452
prop-2-enoic acid;2-sulfanylpropanoic acid
CID 162131656
(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoic acid
CID 10909859
2-methyl-3-oxopent-4-enal
CID 123435726
2-(hydroxymethyl)-3-oxopent-4-enoic acid
CID 23212877
4-methylhex-1-en-3-one
CID 15724302
tris(propan-2-ol);prop-2-enoic acid;titanium
CID 19993431
3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate
CID 174945247
3-methyl-2-(prop-2-enoylamino)butanoic acid
CID 3320462
3-methyl-2-prop-2-enoxybutanoic acid
CID 43128752

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one?
The IUPAC name of (2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one (CID 158678259) is (2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one.
What is the SMILES notation for (2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one?
The canonical SMILES for (2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one is C=CC(=O)[C@H](C)C(C)C.CC(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one?
The InChIKey is IEUHVBBGCRBSLJ-CTUJMYERSA-N. The full InChI is InChI=1S/C8H14O.C6H12O2/c1-5-8(9)7(4)6(2)3;1-4(2)5(3)6(7)8/h5-7H,1H2,2-4H3;4-5H,1-3H3,(H,7,8)/t7-;5-/m11/s1.
What are the key properties of (2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one?
(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one has a molecular weight of 242.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 158678259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).