4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate

C22H31NO5 — CID 126495707

IUPAC4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate
SMILESC=C(/C=C\C=C/C)[C@@H](COC(=O)/C=C/C(=O)OCC)NC(=O)C1CCCCC1
InChIInChI=1S/C22H31NO5/c1-4-6-8-11-17(3)19(23-22(26)18-12-9-7-10-13-18)16-28-21(25)15-14-20(24)27-5-2/h4,6,8,11,14-15,18-19H,3,5,7,9-10,12-13,16H2,1-2H3,(H,23,26)/b6-4-,11-8-,15-14+/t19-/m1/s1
InChIKeyBYYHLHYLRVHFSU-LMPJMYRBSA-N
MW389.49 g/mol
LogP3.40
Rot. Bonds10

About 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate

4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 126495707) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID126495707
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate
SMILESC=C(/C=C\C=C/C)[C@@H](COC(=O)/C=C/C(=O)OCC)NC(=O)C1CCCCC1
InChIInChI=1S/C22H31NO5/c1-4-6-8-11-17(3)19(23-22(26)18-12-9-7-10-13-18)16-28-21(25)15-14-20(24)27-5-2/h4,6,8,11,14-15,18-19H,3,5,7,9-10,12-13,16H2,1-2H3,(H,23,26)/b6-4-,11-8-,15-14+/t19-/m1/s1
InChIKeyBYYHLHYLRVHFSU-LMPJMYRBSA-N
XLogP3.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate (CID 126495707) is 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate is C=C(/C=C\C=C/C)[C@@H](COC(=O)/C=C/C(=O)OCC)NC(=O)C1CCCCC1.
What is the InChIKey of 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is BYYHLHYLRVHFSU-LMPJMYRBSA-N. The full InChI is InChI=1S/C22H31NO5/c1-4-6-8-11-17(3)19(23-22(26)18-12-9-7-10-13-18)16-28-21(25)15-14-20(24)27-5-2/h4,6,8,11,14-15,18-19H,3,5,7,9-10,12-13,16H2,1-2H3,(H,23,26)/b6-4-,11-8-,15-14+/t19-/m1/s1.
What are the key properties of 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 389.49 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 126495707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).