2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid

C16H24O6 — CID 151598801

IUPAC2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid
SMILESC=C(C)COC(CCO)COC(=O)C1C=CCCC1C(=O)O
InChIInChI=1S/C16H24O6/c1-11(2)9-21-12(7-8-17)10-22-16(20)14-6-4-3-5-13(14)15(18)19/h4,6,12-14,17H,1,3,5,7-10H2,2H3,(H,18,19)
InChIKeyQKASYYTWCPLDDP-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.54
Rot. Bonds9

About 2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid

2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 151598801) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID151598801
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid
SMILESC=C(C)COC(CCO)COC(=O)C1C=CCCC1C(=O)O
InChIInChI=1S/C16H24O6/c1-11(2)9-21-12(7-8-17)10-22-16(20)14-6-4-3-5-13(14)15(18)19/h4,6,12-14,17H,1,3,5,7-10H2,2H3,(H,18,19)
InChIKeyQKASYYTWCPLDDP-UHFFFAOYSA-N
XLogP1.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
2-(2-methoxypent-3-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 152655478
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
CID 158794518
CID 158982455
CID 158982455
cyclohex-3-ene-1,2-dicarboxylic acid;methane
CID 174553928
ethyl 6-carbamoylcyclohex-2-ene-1-carboxylate
CID 54124837
bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate
CID 139640338
2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
CID 152705261
didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 139774993
bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
CID 67041246
2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
CID 151490807

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid (CID 151598801) is 2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid is C=C(C)COC(CCO)COC(=O)C1C=CCCC1C(=O)O.
What is the InChIKey of 2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is QKASYYTWCPLDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-11(2)9-21-12(7-8-17)10-22-16(20)14-6-4-3-5-13(14)15(18)19/h4,6,12-14,17H,1,3,5,7-10H2,2H3,(H,18,19).
What are the key properties of 2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 151598801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).