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

C16H24O6 — CID 18175916

IUPAC2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C16H24O6/c1-11(2)15(19)21-9-5-6-10-22-16(20)13-8-4-3-7-12(13)14(17)18/h12-13H,1,3-10H2,2H3,(H,17,18)
InChIKeyZOMFJRYRPLHWDA-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.32
Rot. Bonds8

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

2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 18175916) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID18175916
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C16H24O6/c1-11(2)15(19)21-9-5-6-10-22-16(20)13-8-4-3-7-12(13)14(17)18/h12-13H,1,3-10H2,2H3,(H,17,18)
InChIKeyZOMFJRYRPLHWDA-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid (CID 18175916) is 2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OCCCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZOMFJRYRPLHWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-11(2)15(19)21-9-5-6-10-22-16(20)13-8-4-3-7-12(13)14(17)18/h12-13H,1,3-10H2,2H3,(H,17,18).
What are the key properties of 2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18175916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).