tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate

C27H44O7 — CID 154107750

IUPACtris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC1(OC(=O)CC(O)(CC(=O)OC2(C)CCCCC2)C(=O)OC2(C)CCCCC2)CCCCC1
InChIInChI=1S/C27H44O7/c1-24(13-7-4-8-14-24)32-21(28)19-27(31,23(30)34-26(3)17-11-6-12-18-26)20-22(29)33-25(2)15-9-5-10-16-25/h31H,4-20H2,1-3H3
InChIKeyUDHNDIKKYBVPFI-UHFFFAOYSA-N
MW480.64 g/mol
LogP5.30
Rot. Bonds8

About tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate

tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 154107750) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID154107750
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Nametris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC1(OC(=O)CC(O)(CC(=O)OC2(C)CCCCC2)C(=O)OC2(C)CCCCC2)CCCCC1
InChIInChI=1S/C27H44O7/c1-24(13-7-4-8-14-24)32-21(28)19-27(31,23(30)34-26(3)17-11-6-12-18-26)20-22(29)33-25(2)15-9-5-10-16-25/h31H,4-20H2,1-3H3
InChIKeyUDHNDIKKYBVPFI-UHFFFAOYSA-N
XLogP5.30
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclohexyl) 3-iodopropanoate
CID 134285867
3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705
bis(1-methylcyclohexyl) oxalate
CID 154101354
[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 130305178
(1-methylcyclopentyl) 2-ethyl-2,4,4-trimethylpentanoate
CID 144560389
methyl (1-methylcycloheptyl) carbonate
CID 172553116
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
1-O-methyl 4-O-(1-methylcyclopentyl) butanedioate
CID 177097528
(1-methylcyclohexyl) 2,4,4-trimethyl-2-methylphosphanylpentanoate
CID 166970108
(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate
CID 174355146
ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate
CID 144560123
(1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate
CID 154539206

Frequently Asked Questions

What is the IUPAC name of tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate (CID 154107750) is tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate is CC1(OC(=O)CC(O)(CC(=O)OC2(C)CCCCC2)C(=O)OC2(C)CCCCC2)CCCCC1.
What is the InChIKey of tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is UDHNDIKKYBVPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O7/c1-24(13-7-4-8-14-24)32-21(28)19-27(31,23(30)34-26(3)17-11-6-12-18-26)20-22(29)33-25(2)15-9-5-10-16-25/h31H,4-20H2,1-3H3.
What are the key properties of tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate?
tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 480.64 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 154107750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).