dimethyl 2-hex-3-en-3-ylbutanedioate

C12H20O4 — CID 71422405

IUPACdimethyl 2-hex-3-en-3-ylbutanedioate
SMILESCCC=C(CC)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O4/c1-5-7-9(6-2)10(12(14)16-4)8-11(13)15-3/h7,10H,5-6,8H2,1-4H3
InChIKeyNHLZCPHMRCPUKN-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.09
Rot. Bonds6

About dimethyl 2-hex-3-en-3-ylbutanedioate

dimethyl 2-hex-3-en-3-ylbutanedioate (PubChem CID 71422405) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is dimethyl 2-hex-3-en-3-ylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-hex-3-en-3-ylbutanedioate
PubChem CID71422405
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namedimethyl 2-hex-3-en-3-ylbutanedioate
SMILESCCC=C(CC)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O4/c1-5-7-9(6-2)10(12(14)16-4)8-11(13)15-3/h7,10H,5-6,8H2,1-4H3
InChIKeyNHLZCPHMRCPUKN-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
methyl 4-oxo-3-propanoylhexanoate
CID 50987809
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
dimethyl 2-dodecanoylbutanedioate
CID 154261053
(4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium
CID 22165280
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl (3R)-3-amino-4-ethylhexanoate
CID 104941142
(1-acetyloxy-2-ethylpent-2-enyl) acetate
CID 123713583
dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate
CID 22165324
formic acid;methyl propanoate
CID 161212628

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hex-3-en-3-ylbutanedioate?
The IUPAC name of dimethyl 2-hex-3-en-3-ylbutanedioate (CID 71422405) is dimethyl 2-hex-3-en-3-ylbutanedioate.
What is the SMILES notation for dimethyl 2-hex-3-en-3-ylbutanedioate?
The canonical SMILES for dimethyl 2-hex-3-en-3-ylbutanedioate is CCC=C(CC)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-hex-3-en-3-ylbutanedioate?
The InChIKey is NHLZCPHMRCPUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-7-9(6-2)10(12(14)16-4)8-11(13)15-3/h7,10H,5-6,8H2,1-4H3.
What are the key properties of dimethyl 2-hex-3-en-3-ylbutanedioate?
dimethyl 2-hex-3-en-3-ylbutanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hex-3-en-3-ylbutanedioate is sourced from PubChem (CID 71422405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).