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

C21H29NO5 — CID 126495706

IUPAC4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate
SMILESC=C(/C=C\C=C/C)[C@@H](COC(=O)/C=C/C(=O)OC)NC(=O)C1CCCCC1
InChIInChI=1S/C21H29NO5/c1-4-5-7-10-16(2)18(15-27-20(24)14-13-19(23)26-3)22-21(25)17-11-8-6-9-12-17/h4-5,7,10,13-14,17-18H,2,6,8-9,11-12,15H2,1,3H3,(H,22,25)/b5-4-,10-7-,14-13+/t18-/m1/s1
InChIKeyVRKVUMCPQPBPME-SRWAEAOVSA-N
MW375.47 g/mol
LogP3.01
Rot. Bonds9

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

4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 126495706) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID126495706
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate
SMILESC=C(/C=C\C=C/C)[C@@H](COC(=O)/C=C/C(=O)OC)NC(=O)C1CCCCC1
InChIInChI=1S/C21H29NO5/c1-4-5-7-10-16(2)18(15-27-20(24)14-13-19(23)26-3)22-21(25)17-11-8-6-9-12-17/h4-5,7,10,13-14,17-18H,2,6,8-9,11-12,15H2,1,3H3,(H,22,25)/b5-4-,10-7-,14-13+/t18-/m1/s1
InChIKeyVRKVUMCPQPBPME-SRWAEAOVSA-N
XLogP3.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.01
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-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate (CID 126495706) is 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate is C=C(/C=C\C=C/C)[C@@H](COC(=O)/C=C/C(=O)OC)NC(=O)C1CCCCC1.
What is the InChIKey of 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is VRKVUMCPQPBPME-SRWAEAOVSA-N. The full InChI is InChI=1S/C21H29NO5/c1-4-5-7-10-16(2)18(15-27-20(24)14-13-19(23)26-3)22-21(25)17-11-8-6-9-12-17/h4-5,7,10,13-14,17-18H,2,6,8-9,11-12,15H2,1,3H3,(H,22,25)/b5-4-,10-7-,14-13+/t18-/m1/s1.
What are the key properties of 4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 375.47 g/mol, XLogP of 3.01, 9 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-methyl (E)-but-2-enedioate is sourced from PubChem (CID 126495706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).