3,3-dimethylhexan-2-yl (E)-but-2-enoate

C12H22O2 — CID 129033524

IUPAC3,3-dimethylhexan-2-yl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)C(C)(C)CCC
InChIInChI=1S/C12H22O2/c1-6-8-11(13)14-10(3)12(4,5)9-7-2/h6,8,10H,7,9H2,1-5H3/b8-6+
InChIKeyQXNOLLPNKGUTPW-SOFGYWHQSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds5

About 3,3-dimethylhexan-2-yl (E)-but-2-enoate

3,3-dimethylhexan-2-yl (E)-but-2-enoate (PubChem CID 129033524) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3,3-dimethylhexan-2-yl (E)-but-2-enoate.

Molecular Properties

Compound Name3,3-dimethylhexan-2-yl (E)-but-2-enoate
PubChem CID129033524
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3,3-dimethylhexan-2-yl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)C(C)(C)CCC
InChIInChI=1S/C12H22O2/c1-6-8-11(13)14-10(3)12(4,5)9-7-2/h6,8,10H,7,9H2,1-5H3/b8-6+
InChIKeyQXNOLLPNKGUTPW-SOFGYWHQSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylpentan-2-yl but-2-enoate
CID 86762558
1,1,1-trifluoropropan-2-yl but-2-enoate
CID 174544413
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
2,3,3-trimethylhexan-2-yl (E)-but-2-enoate
CID 155110000
butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate
CID 166141613
1-sulfanylethyl but-2-enoate
CID 173263515
1-prop-2-enoyloxypropyl but-2-enoate
CID 141048851
(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid
CID 170989002
oct-3-yn-2-yl (E)-but-2-enoate
CID 102254043
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
[(E)-pent-3-en-2-yl] (E)-but-2-enoate
CID 14910863
1-tris[[dimethyl(trimethylsilyl)silyl]oxy]silylpropyl (E)-but-2-enoate
CID 176899209

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhexan-2-yl (E)-but-2-enoate?
The IUPAC name of 3,3-dimethylhexan-2-yl (E)-but-2-enoate (CID 129033524) is 3,3-dimethylhexan-2-yl (E)-but-2-enoate.
What is the SMILES notation for 3,3-dimethylhexan-2-yl (E)-but-2-enoate?
The canonical SMILES for 3,3-dimethylhexan-2-yl (E)-but-2-enoate is C/C=C/C(=O)OC(C)C(C)(C)CCC.
What is the InChIKey of 3,3-dimethylhexan-2-yl (E)-but-2-enoate?
The InChIKey is QXNOLLPNKGUTPW-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-8-11(13)14-10(3)12(4,5)9-7-2/h6,8,10H,7,9H2,1-5H3/b8-6+.
What are the key properties of 3,3-dimethylhexan-2-yl (E)-but-2-enoate?
3,3-dimethylhexan-2-yl (E)-but-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhexan-2-yl (E)-but-2-enoate is sourced from PubChem (CID 129033524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).