3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen

C33H64O12 — CID 161249306

IUPAC3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen
SMILESCC1CCCC(CCC(=O)O)C1CCC(=O)O.O=C(O)CC1CCCCC1CCOO.O=C(O)CC1CCCCC1CCOO.[H][H].[H][H].[H][H]
InChIInChI=1S/C13H22O4.2C10H18O4.3H2/c1-9-3-2-4-10(5-7-12(14)15)11(9)6-8-13(16)17;2*11-10(12)7-9-4-2-1-3-8(9)5-6-14-13;;;/h9-11H,2-8H2,1H3,(H,14,15)(H,16,17);2*8-9,13H,1-7H2,(H,11,12);3*1H
InChIKeyVBBCQWLETQMIBR-UHFFFAOYSA-N
MW652.86 g/mol
LogP7.80
Rot. Bonds16

About 3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen

3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen (PubChem CID 161249306) has the molecular formula C33H64O12 and a molecular weight of 652.86 g/mol. Its IUPAC name is 3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen.

Molecular Properties

Compound Name3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen
PubChem CID161249306
Molecular FormulaC33H64O12
Molecular Weight652.86 g/mol
Exact Mass652.44
IUPAC Name3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen
SMILESCC1CCCC(CCC(=O)O)C1CCC(=O)O.O=C(O)CC1CCCCC1CCOO.O=C(O)CC1CCCCC1CCOO.[H][H].[H][H].[H][H]
InChIInChI=1S/C13H22O4.2C10H18O4.3H2/c1-9-3-2-4-10(5-7-12(14)15)11(9)6-8-13(16)17;2*11-10(12)7-9-4-2-1-3-8(9)5-6-14-13;;;/h9-11H,2-8H2,1H3,(H,14,15)(H,16,17);2*8-9,13H,1-7H2,(H,11,12);3*1H
InChIKeyVBBCQWLETQMIBR-UHFFFAOYSA-N
XLogP7.80
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.86
LogP ≤ 57.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen with MolForge

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Related Compounds

3-[2-(carboxymethyl)cyclopentyl]propanoic acid
CID 13359518
2-[(1R,2S)-2-methylcyclohexyl]acetic acid
CID 41097348
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
3-(2-propan-2-ylcyclohexyl)propanoic acid
CID 84733624
2-[(1R,2S)-2-(carboxymethyl)cyclobutyl]acetic acid
CID 11401026
ethyl 3-(2-methylcyclopentyl)propanoate
CID 21041510
2-(10-bicyclo[4.3.1]decanyl)acetic acid
CID 115020771
3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]propanoic acid
CID 178190162
2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid
CID 11944007
2-[(1R,2S,6R)-2-methyl-6-nitrocyclohexyl]acetic acid
CID 11944013
calcium;3-cyclopentylpropanoic acid;hydride
CID 173013179
2-[(1S,2R)-2-hydroxycyclopentyl]acetic acid
CID 22800145

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen?
The IUPAC name of 3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen (CID 161249306) is 3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen.
What is the SMILES notation for 3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen?
The canonical SMILES for 3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen is CC1CCCC(CCC(=O)O)C1CCC(=O)O.O=C(O)CC1CCCCC1CCOO.O=C(O)CC1CCCCC1CCOO.[H][H].[H][H].[H][H].
What is the InChIKey of 3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen?
The InChIKey is VBBCQWLETQMIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4.2C10H18O4.3H2/c1-9-3-2-4-10(5-7-12(14)15)11(9)6-8-13(16)17;2*11-10(12)7-9-4-2-1-3-8(9)5-6-14-13;;;/h9-11H,2-8H2,1H3,(H,14,15)(H,16,17);2*8-9,13H,1-7H2,(H,11,12);3*1H.
What are the key properties of 3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen?
3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen has a molecular weight of 652.86 g/mol, XLogP of 7.80, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethyl)-3-methylcyclohexyl]propanoic acid;bis(2-[2-(2-hydroperoxyethyl)cyclohexyl]acetic acid);molecular hydrogen is sourced from PubChem (CID 161249306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).