tripropyl cyclohexane-1,2,3-tricarboxylate

C18H30O6 — CID 23444096

IUPACtripropyl cyclohexane-1,2,3-tricarboxylate
SMILESCCCOC(=O)C1CCCC(C(=O)OCCC)C1C(=O)OCCC
InChIInChI=1S/C18H30O6/c1-4-10-22-16(19)13-8-7-9-14(17(20)23-11-5-2)15(13)18(21)24-12-6-3/h13-15H,4-12H2,1-3H3
InChIKeyLVDYPXGFTXRKAV-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.88
Rot. Bonds9

About tripropyl cyclohexane-1,2,3-tricarboxylate

tripropyl cyclohexane-1,2,3-tricarboxylate (PubChem CID 23444096) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is tripropyl cyclohexane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametripropyl cyclohexane-1,2,3-tricarboxylate
PubChem CID23444096
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Nametripropyl cyclohexane-1,2,3-tricarboxylate
SMILESCCCOC(=O)C1CCCC(C(=O)OCCC)C1C(=O)OCCC
InChIInChI=1S/C18H30O6/c1-4-10-22-16(19)13-8-7-9-14(17(20)23-11-5-2)15(13)18(21)24-12-6-3/h13-15H,4-12H2,1-3H3
InChIKeyLVDYPXGFTXRKAV-UHFFFAOYSA-N
XLogP2.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Diisononyl hexahydrophthalate
CID 11524680
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
CID 116722
1,2-Diethyl 1,2-cyclohexanedicarboxylate
CID 24990
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
CID 6784
Dipropyl cyclohexane-1,2-dicarboxylate
CID 348849
Dibutyl cyclohexane-1,2-dicarboxylate
CID 348850
Dinonyl cyclohexane-1,2-dicarboxylate
CID 12151622
1,3-Diethyl cyclohexane-1,3-dicarboxylate
CID 143870
cis-MINCH
CID 155898865
1,2-Cyclohexanedicarboxylic acid, ethyl methyl ester
CID 11117397
(1R,2S)-Diethyl cyclohexane-1,2-dicarboxylate
CID 12281255
cis-1,3-Cyclohexanedicarboxylic acid diethyl ester
CID 10977233

Frequently Asked Questions

What is the IUPAC name of tripropyl cyclohexane-1,2,3-tricarboxylate?
The IUPAC name of tripropyl cyclohexane-1,2,3-tricarboxylate (CID 23444096) is tripropyl cyclohexane-1,2,3-tricarboxylate.
What is the SMILES notation for tripropyl cyclohexane-1,2,3-tricarboxylate?
The canonical SMILES for tripropyl cyclohexane-1,2,3-tricarboxylate is CCCOC(=O)C1CCCC(C(=O)OCCC)C1C(=O)OCCC.
What is the InChIKey of tripropyl cyclohexane-1,2,3-tricarboxylate?
The InChIKey is LVDYPXGFTXRKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-4-10-22-16(19)13-8-7-9-14(17(20)23-11-5-2)15(13)18(21)24-12-6-3/h13-15H,4-12H2,1-3H3.
What are the key properties of tripropyl cyclohexane-1,2,3-tricarboxylate?
tripropyl cyclohexane-1,2,3-tricarboxylate has a molecular weight of 342.43 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tripropyl cyclohexane-1,2,3-tricarboxylate is sourced from PubChem (CID 23444096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).