3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid

C28H48O5 — CID 19607445

IUPAC3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid
SMILESCC(C)CCCCCCCC1(C(=O)O)C=C2OC2CC1(CCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C28H48O5/c1-21(2)15-11-7-5-9-13-17-27(25(29)30)19-23-24(33-23)20-28(27,26(31)32)18-14-10-6-8-12-16-22(3)4/h19,21-22,24H,5-18,20H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyWCBUAKWOTOSZLV-UHFFFAOYSA-N
MW464.69 g/mol
LogP7.59
Rot. Bonds18

About 3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid

3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid (PubChem CID 19607445) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is 3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid
PubChem CID19607445
Molecular FormulaC28H48O5
Molecular Weight464.69 g/mol
Exact Mass464.35
IUPAC Name3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid
SMILESCC(C)CCCCCCCC1(C(=O)O)C=C2OC2CC1(CCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C28H48O5/c1-21(2)15-11-7-5-9-13-17-27(25(29)30)19-23-24(33-23)20-28(27,26(31)32)18-14-10-6-8-12-16-22(3)4/h19,21-22,24H,5-18,20H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyWCBUAKWOTOSZLV-UHFFFAOYSA-N
XLogP7.59
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid
CID 175499416
1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 113312630
1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid
CID 87430218
N-methyl-1-(6-methylheptyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 156566670
1-(6-methylheptyl)cyclopropan-1-ol
CID 118959166
4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440627
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 172730325
2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 83169484
2,11-dimethyldodecanoic acid
CID 22251841
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid?
The IUPAC name of 3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid (CID 19607445) is 3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid.
What is the SMILES notation for 3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid?
The canonical SMILES for 3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid is CC(C)CCCCCCCC1(C(=O)O)C=C2OC2CC1(CCCCCCCC(C)C)C(=O)O.
What is the InChIKey of 3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid?
The InChIKey is WCBUAKWOTOSZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O5/c1-21(2)15-11-7-5-9-13-17-27(25(29)30)19-23-24(33-23)20-28(27,26(31)32)18-14-10-6-8-12-16-22(3)4/h19,21-22,24H,5-18,20H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid?
3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid has a molecular weight of 464.69 g/mol, XLogP of 7.59, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid is sourced from PubChem (CID 19607445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).