bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C27H48O5 — CID 139816928

IUPACbis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCC(CCOC(=O)C1CC2OC2C(C)C1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C27H48O5/c1-17(15-26(4,5)6)10-12-30-24(28)20-14-21-23(32-21)19(3)22(20)25(29)31-13-11-18(2)16-27(7,8)9/h17-23H,10-16H2,1-9H3
InChIKeyTVCOJWCWNUNPBT-UHFFFAOYSA-N
MW452.68 g/mol
LogP6.04
Rot. Bonds10

About bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 139816928) has the molecular formula C27H48O5 and a molecular weight of 452.68 g/mol. Its IUPAC name is bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Namebis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID139816928
Molecular FormulaC27H48O5
Molecular Weight452.68 g/mol
Exact Mass452.35
IUPAC Namebis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCC(CCOC(=O)C1CC2OC2C(C)C1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C27H48O5/c1-17(15-26(4,5)6)10-12-30-24(28)20-14-21-23(32-21)19(3)22(20)25(29)31-13-11-18(2)16-27(7,8)9/h17-23H,10-16H2,1-9H3
InChIKeyTVCOJWCWNUNPBT-UHFFFAOYSA-N
XLogP6.04
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate with MolForge

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Related Compounds

cis-bis(3,5,5-trimethylhexyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 139841222
2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473063
2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate
CID 69473655
2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
CID 87274105
2-trimethylsilylethyl 5,6-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 90925989
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate
CID 167430836
2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 44518403
bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 59090093
3,5,5-trimethylhexyl 5-sulfanylpentanoate
CID 154227548
bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate
CID 139914231
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate
CID 167430844
3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 121470294

Frequently Asked Questions

What is the IUPAC name of bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 139816928) is bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is CC(CCOC(=O)C1CC2OC2C(C)C1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is TVCOJWCWNUNPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O5/c1-17(15-26(4,5)6)10-12-30-24(28)20-14-21-23(32-21)19(3)22(20)25(29)31-13-11-18(2)16-27(7,8)9/h17-23H,10-16H2,1-9H3.
What are the key properties of bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 452.68 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 139816928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).