2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid

C19H33NO4 — CID 140622660

IUPAC2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid
SMILESCCCCCCOC(=O)C(C#N)(C(C)CC)C(C(=O)O)C(C)CC
InChIInChI=1S/C19H33NO4/c1-6-9-10-11-12-24-18(23)19(13-20,15(5)8-3)16(17(21)22)14(4)7-2/h14-16H,6-12H2,1-5H3,(H,21,22)
InChIKeyDTFKLWTYHFOMIF-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.41
Rot. Bonds12

About 2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid

2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid (PubChem CID 140622660) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid.

Molecular Properties

Compound Name2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid
PubChem CID140622660
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid
SMILESCCCCCCOC(=O)C(C#N)(C(C)CC)C(C(=O)O)C(C)CC
InChIInChI=1S/C19H33NO4/c1-6-9-10-11-12-24-18(23)19(13-20,15(5)8-3)16(17(21)22)14(4)7-2/h14-16H,6-12H2,1-5H3,(H,21,22)
InChIKeyDTFKLWTYHFOMIF-UHFFFAOYSA-N
XLogP4.41
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
1-O-(3-methylpentan-2-yl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91709706
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
2-butan-2-ylpentadecanoic acid
CID 87442316
(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 57311987
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid?
The IUPAC name of 2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid (CID 140622660) is 2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid.
What is the SMILES notation for 2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid?
The canonical SMILES for 2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid is CCCCCCOC(=O)C(C#N)(C(C)CC)C(C(=O)O)C(C)CC.
What is the InChIKey of 2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid?
The InChIKey is DTFKLWTYHFOMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO4/c1-6-9-10-11-12-24-18(23)19(13-20,15(5)8-3)16(17(21)22)14(4)7-2/h14-16H,6-12H2,1-5H3,(H,21,22).
What are the key properties of 2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid?
2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid has a molecular weight of 339.48 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid is sourced from PubChem (CID 140622660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).