bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate

C16H24O4 — CID 22348399

IUPACbis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate
SMILESCC(C)COC(=O)C1C=CC=CC1C(=O)OCC(C)C
InChIInChI=1S/C16H24O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-14H,9-10H2,1-4H3
InChIKeyUQIKSJHVIFALIH-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.74
Rot. Bonds6

About bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate

bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate (PubChem CID 22348399) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate
PubChem CID22348399
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namebis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate
SMILESCC(C)COC(=O)C1C=CC=CC1C(=O)OCC(C)C
InChIInChI=1S/C16H24O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-14H,9-10H2,1-4H3
InChIKeyUQIKSJHVIFALIH-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 22348401
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116
2-methylpropyl cyclopropanecarboxylate
CID 549520
bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1098666
3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
CID 10242413
(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124822405
2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
CID 152705261
6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 69044895
2-methylpropyl acetate;hydrate
CID 86585368
CID 136863386
CID 136863386
2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983745
cis-2-methylpropyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323797

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate (CID 22348399) is bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate is CC(C)COC(=O)C1C=CC=CC1C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate?
The InChIKey is UQIKSJHVIFALIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-14H,9-10H2,1-4H3.
What are the key properties of bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate?
bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate is sourced from PubChem (CID 22348399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).