1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid

C18H30O6 — CID 3911229

IUPAC1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid
SMILESCCCC1(C(=O)O)CC(CCC)(C(=O)O)CC(CCC)(C(=O)O)C1
InChIInChI=1S/C18H30O6/c1-4-7-16(13(19)20)10-17(8-5-2,14(21)22)12-18(11-16,9-6-3)15(23)24/h4-12H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyBDWSRDPGOKDJSS-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.78
Rot. Bonds9

About 1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid

1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid (PubChem CID 3911229) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid
PubChem CID3911229
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid
SMILESCCCC1(C(=O)O)CC(CCC)(C(=O)O)CC(CCC)(C(=O)O)C1
InChIInChI=1S/C18H30O6/c1-4-7-16(13(19)20)10-17(8-5-2,14(21)22)12-18(11-16,9-6-3)15(23)24/h4-12H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyBDWSRDPGOKDJSS-UHFFFAOYSA-N
XLogP3.78
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-Oxocyclohexane-1,1,3,3-tetrapropionic acid
CID 78784
Cyclohexanediacetic acid
CID 78061
1,3-Cyclohexanedicarboxylic acid
CID 107205
Medica 16
CID 121871
Cyclohexaneacetic acid, 3,3,5-trimethyl-
CID 102954
1,3,5-Trimethylcyclohexane-1,3,5-tricarboxylic acid
CID 688137
Dodecanedioic acid, 2,2,11,11-tetramethyl-
CID 211037
Nsc3001
CID 220370
4-Methyl-1,1-cyclohexanediacetic acid
CID 458125
5,7-Dimethyladamantane-1,3-dicarboxylic acid
CID 2842771
(1alpha,3alpha,5alpha)-1,3,5-Cyclohexanetricarboxylic Acid
CID 349732
1-Ethylcyclohexane-1-carboxylic acid
CID 549719

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid?
The IUPAC name of 1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid (CID 3911229) is 1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid.
What is the SMILES notation for 1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid?
The canonical SMILES for 1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid is CCCC1(C(=O)O)CC(CCC)(C(=O)O)CC(CCC)(C(=O)O)C1.
What is the InChIKey of 1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid?
The InChIKey is BDWSRDPGOKDJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-4-7-16(13(19)20)10-17(8-5-2,14(21)22)12-18(11-16,9-6-3)15(23)24/h4-12H2,1-3H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid?
1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid has a molecular weight of 342.43 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 3911229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).