1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid

C16H24O6 — CID 141441045

IUPAC1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCCCOC(=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H24O6/c1-12(2)13(17)21-10-6-7-11-22-15(20)16(14(18)19)8-4-3-5-9-16/h1,3-11H2,2H3,(H,18,19)
InChIKeyCXJIRMFVBHSWLN-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.46
Rot. Bonds8

About 1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid

1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 141441045) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID141441045
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCCCOC(=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H24O6/c1-12(2)13(17)21-10-6-7-11-22-15(20)16(14(18)19)8-4-3-5-9-16/h1,3-11H2,2H3,(H,18,19)
InChIKeyCXJIRMFVBHSWLN-UHFFFAOYSA-N
XLogP2.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
1-propoxycarbonylcyclobutane-1-carboxylic acid
CID 90449505
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
1-prop-1-en-2-ylcyclohexane-1-carboxylic acid
CID 20575445
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
benzene;pentyl 2-methylprop-2-enoate
CID 174465726

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid (CID 141441045) is 1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OCCCCOC(=O)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is CXJIRMFVBHSWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-12(2)13(17)21-10-6-7-11-22-15(20)16(14(18)19)8-4-3-5-9-16/h1,3-11H2,2H3,(H,18,19).
What are the key properties of 1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid?
1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141441045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).