4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid

C23H36O6 — CID 155329080

IUPAC4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)COCCCCCOC(=O)C1CCC(C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C23H36O6/c1-2-21(24)16-28-14-4-3-5-15-29-23(27)20-12-8-18(9-13-20)17-6-10-19(11-7-17)22(25)26/h2,17-20H,1,3-16H2,(H,25,26)
InChIKeyLHCBWNQRKFHTRB-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.17
Rot. Bonds12

About 4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid

4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid (PubChem CID 155329080) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid
PubChem CID155329080
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)COCCCCCOC(=O)C1CCC(C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C23H36O6/c1-2-21(24)16-28-14-4-3-5-15-29-23(27)20-12-8-18(9-13-20)17-6-10-19(11-7-17)22(25)26/h2,17-20H,1,3-16H2,(H,25,26)
InChIKeyLHCBWNQRKFHTRB-UHFFFAOYSA-N
XLogP4.17
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.17
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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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-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952596
4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 88949927
4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 146262477
ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174499300
4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid
CID 146575500

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid (CID 155329080) is 4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid is C=CC(=O)COCCCCCOC(=O)C1CCC(C2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid?
The InChIKey is LHCBWNQRKFHTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-2-21(24)16-28-14-4-3-5-15-29-23(27)20-12-8-18(9-13-20)17-6-10-19(11-7-17)22(25)26/h2,17-20H,1,3-16H2,(H,25,26).
What are the key properties of 4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid?
4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid has a molecular weight of 408.54 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155329080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).