2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid

C18H28O9 — CID 59378519

IUPAC2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCC(O)OCC(C)(O)COC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C18H28O9/c1-11(2)16(22)25-8-14(19)26-9-18(3,24)10-27-17(23)13-7-5-4-6-12(13)15(20)21/h12-14,19,24H,1,4-10H2,2-3H3,(H,20,21)
InChIKeyGQJIDLQSUANFSZ-UHFFFAOYSA-N
MW388.41 g/mol
LogP0.63
Rot. Bonds10

About 2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid

2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 59378519) has the molecular formula C18H28O9 and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid
PubChem CID59378519
Molecular FormulaC18H28O9
Molecular Weight388.41 g/mol
Exact Mass388.17
IUPAC Name2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCC(O)OCC(C)(O)COC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C18H28O9/c1-11(2)16(22)25-8-14(19)26-9-18(3,24)10-27-17(23)13-7-5-4-6-12(13)15(20)21/h12-14,19,24H,1,4-10H2,2-3H3,(H,20,21)
InChIKeyGQJIDLQSUANFSZ-UHFFFAOYSA-N
XLogP0.63
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid (CID 59378519) is 2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid is C=C(C)C(=O)OCC(O)OCC(C)(O)COC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is GQJIDLQSUANFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O9/c1-11(2)16(22)25-8-14(19)26-9-18(3,24)10-27-17(23)13-7-5-4-6-12(13)15(20)21/h12-14,19,24H,1,4-10H2,2-3H3,(H,20,21).
What are the key properties of 2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid?
2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 388.41 g/mol, XLogP of 0.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 59378519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).