4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid

C21H32O7 — CID 146575500

IUPAC4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C\OC(=O)C1CCC(C2CCC(C(=O)O)CC2)CC1)OCCCCO
InChIInChI=1S/C21H32O7/c22-12-1-2-13-27-19(23)11-14-28-21(26)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20(24)25/h11,14-18,22H,1-10,12-13H2,(H,24,25)/b14-11-
InChIKeyIIMXURYAEATTFG-KAMYIIQDSA-N
MW396.48 g/mol
LogP3.06
Rot. Bonds9

About 4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid

4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid (PubChem CID 146575500) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is 4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid
PubChem CID146575500
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C\OC(=O)C1CCC(C2CCC(C(=O)O)CC2)CC1)OCCCCO
InChIInChI=1S/C21H32O7/c22-12-1-2-13-27-19(23)11-14-28-21(26)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20(24)25/h11,14-18,22H,1-10,12-13H2,(H,24,25)/b14-11-
InChIKeyIIMXURYAEATTFG-KAMYIIQDSA-N
XLogP3.06
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
4-[8-(3-phenylprop-2-enoyloxy)octoxycarbonyl]cyclohexane-1-carboxylic acid
CID 121346814
(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244
4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid
CID 155329080
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174499300
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid (CID 146575500) is 4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid is O=C(/C=C\OC(=O)C1CCC(C2CCC(C(=O)O)CC2)CC1)OCCCCO.
What is the InChIKey of 4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid?
The InChIKey is IIMXURYAEATTFG-KAMYIIQDSA-N. The full InChI is InChI=1S/C21H32O7/c22-12-1-2-13-27-19(23)11-14-28-21(26)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20(24)25/h11,14-18,22H,1-10,12-13H2,(H,24,25)/b14-11-.
What are the key properties of 4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid?
4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid has a molecular weight of 396.48 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146575500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).