1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate

C17H24O4 — CID 10803582

IUPAC1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate
SMILESC/C=C/C=C/[C@@H]1CCCC[C@H]1COC(=O)/C=C\C(=O)OC
InChIInChI=1S/C17H24O4/c1-3-4-5-8-14-9-6-7-10-15(14)13-21-17(19)12-11-16(18)20-2/h3-5,8,11-12,14-15H,6-7,9-10,13H2,1-2H3/b4-3+,8-5+,12-11-/t14-,15+/m1/s1
InChIKeyZKGOCQNQYLLNDU-LFNOLKQCSA-N
MW292.38 g/mol
LogP3.20
Rot. Bonds6

About 1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate

1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate (PubChem CID 10803582) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate
PubChem CID10803582
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate
SMILESC/C=C/C=C/[C@@H]1CCCC[C@H]1COC(=O)/C=C\C(=O)OC
InChIInChI=1S/C17H24O4/c1-3-4-5-8-14-9-6-7-10-15(14)13-21-17(19)12-11-16(18)20-2/h3-5,8,11-12,14-15H,6-7,9-10,13H2,1-2H3/b4-3+,8-5+,12-11-/t14-,15+/m1/s1
InChIKeyZKGOCQNQYLLNDU-LFNOLKQCSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate (CID 10803582) is 1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate is C/C=C/C=C/[C@@H]1CCCC[C@H]1COC(=O)/C=C\C(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate?
The InChIKey is ZKGOCQNQYLLNDU-LFNOLKQCSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-4-5-8-14-9-6-7-10-15(14)13-21-17(19)12-11-16(18)20-2/h3-5,8,11-12,14-15H,6-7,9-10,13H2,1-2H3/b4-3+,8-5+,12-11-/t14-,15+/m1/s1.
What are the key properties of 1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate?
1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate has a molecular weight of 292.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate is sourced from PubChem (CID 10803582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).