3,4-bis(dodecoxycarbonyl)hexanedioic acid

C32H58O8 — CID 71587689

IUPAC3,4-bis(dodecoxycarbonyl)hexanedioic acid
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)O)C(CC(=O)O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H58O8/c1-3-5-7-9-11-13-15-17-19-21-23-39-31(37)27(25-29(33)34)28(26-30(35)36)32(38)40-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyDBULKOHECOANKB-UHFFFAOYSA-N
MW570.81 g/mol
LogP8.10
Rot. Bonds29

About 3,4-bis(dodecoxycarbonyl)hexanedioic acid

3,4-bis(dodecoxycarbonyl)hexanedioic acid (PubChem CID 71587689) has the molecular formula C32H58O8 and a molecular weight of 570.81 g/mol. Its IUPAC name is 3,4-bis(dodecoxycarbonyl)hexanedioic acid.

Molecular Properties

Compound Name3,4-bis(dodecoxycarbonyl)hexanedioic acid
PubChem CID71587689
Molecular FormulaC32H58O8
Molecular Weight570.81 g/mol
Exact Mass570.41
IUPAC Name3,4-bis(dodecoxycarbonyl)hexanedioic acid
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)O)C(CC(=O)O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H58O8/c1-3-5-7-9-11-13-15-17-19-21-23-39-31(37)27(25-29(33)34)28(26-30(35)36)32(38)40-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyDBULKOHECOANKB-UHFFFAOYSA-N
XLogP8.10
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(dodecoxycarbonyl)hexanedioic acid?
The IUPAC name of 3,4-bis(dodecoxycarbonyl)hexanedioic acid (CID 71587689) is 3,4-bis(dodecoxycarbonyl)hexanedioic acid.
What is the SMILES notation for 3,4-bis(dodecoxycarbonyl)hexanedioic acid?
The canonical SMILES for 3,4-bis(dodecoxycarbonyl)hexanedioic acid is CCCCCCCCCCCCOC(=O)C(CC(=O)O)C(CC(=O)O)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 3,4-bis(dodecoxycarbonyl)hexanedioic acid?
The InChIKey is DBULKOHECOANKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O8/c1-3-5-7-9-11-13-15-17-19-21-23-39-31(37)27(25-29(33)34)28(26-30(35)36)32(38)40-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 3,4-bis(dodecoxycarbonyl)hexanedioic acid?
3,4-bis(dodecoxycarbonyl)hexanedioic acid has a molecular weight of 570.81 g/mol, XLogP of 8.10, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(dodecoxycarbonyl)hexanedioic acid is sourced from PubChem (CID 71587689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).