2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid

C27H48O6 — CID 23444061

IUPAC2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C27H48O6/c1-20(2)14-9-5-7-11-18-32-26(30)23-17-13-16-22(25(28)29)24(23)27(31)33-19-12-8-6-10-15-21(3)4/h20-24H,5-19H2,1-4H3,(H,28,29)
InChIKeyDTZGZYPRNCBXKB-UHFFFAOYSA-N
MW468.68 g/mol
LogP6.40
Rot. Bonds17

About 2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid

2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 23444061) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is 2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID23444061
Molecular FormulaC27H48O6
Molecular Weight468.68 g/mol
Exact Mass468.35
IUPAC Name2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C27H48O6/c1-20(2)14-9-5-7-11-18-32-26(30)23-17-13-16-22(25(28)29)24(23)27(31)33-19-12-8-6-10-15-21(3)4/h20-24H,5-19H2,1-4H3,(H,28,29)
InChIKeyDTZGZYPRNCBXKB-UHFFFAOYSA-N
XLogP6.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid (CID 23444061) is 2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCCCCC(C)C.
What is the InChIKey of 2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is DTZGZYPRNCBXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6/c1-20(2)14-9-5-7-11-18-32-26(30)23-17-13-16-22(25(28)29)24(23)27(31)33-19-12-8-6-10-15-21(3)4/h20-24H,5-19H2,1-4H3,(H,28,29).
What are the key properties of 2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid?
2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 468.68 g/mol, XLogP of 6.40, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(7-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23444061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).