2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid

C30H50O8 — CID 139878399

IUPAC2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid
SMILESCCCCCC1CCC(C(CC(=O)O)(C(=O)O)C(CC(=O)O)(C(=O)O)C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C30H50O8/c1-3-5-7-9-21-11-15-23(16-12-21)29(27(35)36,19-25(31)32)30(28(37)38,20-26(33)34)24-17-13-22(14-18-24)10-8-6-4-2/h21-24H,3-20H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyRAHKSABFEIEXCW-UHFFFAOYSA-N
MW538.72 g/mol
LogP6.85
Rot. Bonds17

About 2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid

2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid (PubChem CID 139878399) has the molecular formula C30H50O8 and a molecular weight of 538.72 g/mol. Its IUPAC name is 2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid
PubChem CID139878399
Molecular FormulaC30H50O8
Molecular Weight538.72 g/mol
Exact Mass538.35
IUPAC Name2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid
SMILESCCCCCC1CCC(C(CC(=O)O)(C(=O)O)C(CC(=O)O)(C(=O)O)C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C30H50O8/c1-3-5-7-9-21-11-15-23(16-12-21)29(27(35)36,19-25(31)32)30(28(37)38,20-26(33)34)24-17-13-22(14-18-24)10-8-6-4-2/h21-24H,3-20H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyRAHKSABFEIEXCW-UHFFFAOYSA-N
XLogP6.85
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexane;pentylcyclopropane
CID 159592467
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
heptylcyclohexane;propan-2-one
CID 143570854
1-cyclopropyltritriacontan-16-one
CID 175774225
1-(4-pentylcyclohexyl)ethanone
CID 13278013
carbonyl dichloride;pentylcyclohexane
CID 19977556
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
azane;hexylcyclopropane
CID 135322230

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid (CID 139878399) is 2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid is CCCCCC1CCC(C(CC(=O)O)(C(=O)O)C(CC(=O)O)(C(=O)O)C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid?
The InChIKey is RAHKSABFEIEXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O8/c1-3-5-7-9-21-11-15-23(16-12-21)29(27(35)36,19-25(31)32)30(28(37)38,20-26(33)34)24-17-13-22(14-18-24)10-8-6-4-2/h21-24H,3-20H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid?
2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid has a molecular weight of 538.72 g/mol, XLogP of 6.85, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-pentylcyclohexyl)butane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 139878399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).