tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid

C16H34O10 — CID 67954498

IUPACtris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCOC(=O)C1CCCCC1C(=O)O.OCCO.OCCO.OCCO
InChIInChI=1S/C10H16O4.3C2H6O2/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12;3*3-1-2-4/h7-8H,2-6H2,1H3,(H,11,12);3*3-4H,1-2H2
InChIKeyHFUNOFMFWJUBNN-UHFFFAOYSA-N
MW386.44 g/mol
LogP-1.65
Rot. Bonds6

About tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid

tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 67954498) has the molecular formula C16H34O10 and a molecular weight of 386.44 g/mol. Its IUPAC name is tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID67954498
Molecular FormulaC16H34O10
Molecular Weight386.44 g/mol
Exact Mass386.22
IUPAC Nametris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCOC(=O)C1CCCCC1C(=O)O.OCCO.OCCO.OCCO
InChIInChI=1S/C10H16O4.3C2H6O2/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12;3*3-1-2-4/h7-8H,2-6H2,1H3,(H,11,12);3*3-4H,1-2H2
InChIKeyHFUNOFMFWJUBNN-UHFFFAOYSA-N
XLogP-1.65
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 5-1.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
CID 71423369
ethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 69116253
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
ethyl 2-iodocyclohexane-1-carboxylate
CID 153229288
[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
CID 6946484
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 22298290

Frequently Asked Questions

What is the IUPAC name of tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid (CID 67954498) is tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid is CCOC(=O)C1CCCCC1C(=O)O.OCCO.OCCO.OCCO.
What is the InChIKey of tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is HFUNOFMFWJUBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4.3C2H6O2/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12;3*3-1-2-4/h7-8H,2-6H2,1H3,(H,11,12);3*3-4H,1-2H2.
What are the key properties of tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid?
tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 386.44 g/mol, XLogP of -1.65, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67954498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).