4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate

C17H26O7 — CID 118908468

IUPAC4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate
SMILESCCCOC(=O)C=CC(=O)OCC1CCC(COC(=O)OC)CC1
InChIInChI=1S/C17H26O7/c1-3-10-22-15(18)8-9-16(19)23-11-13-4-6-14(7-5-13)12-24-17(20)21-2/h8-9,13-14H,3-7,10-12H2,1-2H3
InChIKeyJCIFITPNQWLLAD-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.63
Rot. Bonds8

About 4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate

4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate (PubChem CID 118908468) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate
PubChem CID118908468
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate
SMILESCCCOC(=O)C=CC(=O)OCC1CCC(COC(=O)OC)CC1
InChIInChI=1S/C17H26O7/c1-3-10-22-15(18)8-9-16(19)23-11-13-4-6-14(7-5-13)12-24-17(20)21-2/h8-9,13-14H,3-7,10-12H2,1-2H3
InChIKeyJCIFITPNQWLLAD-UHFFFAOYSA-N
XLogP2.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

cyclopropylmethyl methyl carbonate
CID 54535586
4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid
CID 91371568
4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91697871
4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
CID 91700938
cyclopropylmethyl (E)-but-2-enoate
CID 15625753
4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698443
propyl (E)-3-cyclopentylprop-2-enoate
CID 10679014
1-O-propyl 4-O-silyl but-2-enedioate
CID 154277223
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412
propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate
CID 67864368
propyl (E)-3-cyclohexylprop-2-enoate
CID 10750409

Frequently Asked Questions

What is the IUPAC name of 4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate?
The IUPAC name of 4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate (CID 118908468) is 4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate.
What is the SMILES notation for 4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate?
The canonical SMILES for 4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate is CCCOC(=O)C=CC(=O)OCC1CCC(COC(=O)OC)CC1.
What is the InChIKey of 4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate?
The InChIKey is JCIFITPNQWLLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7/c1-3-10-22-15(18)8-9-16(19)23-11-13-4-6-14(7-5-13)12-24-17(20)21-2/h8-9,13-14H,3-7,10-12H2,1-2H3.
What are the key properties of 4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate?
4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate has a molecular weight of 342.39 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate is sourced from PubChem (CID 118908468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).