cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid

C14H20O6 — CID 118855728

IUPACcis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C14H20O6/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16/h10-11H,1,3-8H2,2H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyGWFCWZQFUSJPRE-MNOVXSKESA-N
MW284.31 g/mol
LogP1.54
Rot. Bonds6

About cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118855728) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID118855728
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namecis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C14H20O6/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16/h10-11H,1,3-8H2,2H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyGWFCWZQFUSJPRE-MNOVXSKESA-N
XLogP1.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 118855728) is cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OCCOC(=O)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is GWFCWZQFUSJPRE-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20O6/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16/h10-11H,1,3-8H2,2H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118855728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).