4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid

C21H32O6 — CID 146495974

IUPAC4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCCCCOC(=O)C1CCC(C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C21H32O6/c1-2-19(22)26-13-3-4-14-27-21(25)18-11-7-16(8-12-18)15-5-9-17(10-6-15)20(23)24/h2,15-18H,1,3-14H2,(H,23,24)
InChIKeyCBLDXFZBUKYJCN-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.74
Rot. Bonds9

About 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid

4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid (PubChem CID 146495974) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
PubChem CID146495974
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCCCCOC(=O)C1CCC(C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C21H32O6/c1-2-19(22)26-13-3-4-14-27-21(25)18-11-7-16(8-12-18)15-5-9-17(10-6-15)20(23)24/h2,15-18H,1,3-14H2,(H,23,24)
InChIKeyCBLDXFZBUKYJCN-UHFFFAOYSA-N
XLogP3.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.74
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-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083
4-[4-[5-(2-oxobut-3-enoxy)pentoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylic acid
CID 155329080
4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 146262477
1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912176
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
[4-oxo-4-[4-(4-prop-2-enoyloxybutanoyl)cyclohexyl]butyl] prop-2-enoate
CID 54258663
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
4-[4-[(Z)-3-(4-hydroxybutoxy)-3-oxoprop-1-enoxy]carbonylcyclohexyl]cyclohexane-1-carboxylic acid
CID 146575500
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid (CID 146495974) is 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid is C=CC(=O)OCCCCOC(=O)C1CCC(C2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The InChIKey is CBLDXFZBUKYJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-2-19(22)26-13-3-4-14-27-21(25)18-11-7-16(8-12-18)15-5-9-17(10-6-15)20(23)24/h2,15-18H,1,3-14H2,(H,23,24).
What are the key properties of 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid?
4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid has a molecular weight of 380.48 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146495974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).