methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate

C20H29NO2 — CID 170181479

IUPACmethyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate
SMILESC=C/C(=C\C=C(/C)C(=O)OC)CN1CCC(=C/C)/C(=C\C)CC1
InChIInChI=1S/C20H29NO2/c1-6-17(10-9-16(4)20(22)23-5)15-21-13-11-18(7-2)19(8-3)12-14-21/h6-10H,1,11-15H2,2-5H3/b16-9+,17-10+,18-7-,19-8-
InChIKeyRJBLRKKEUBHDEB-AYWQTXPCSA-N
MW315.46 g/mol
LogP4.21
Rot. Bonds5

About methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate

methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate (PubChem CID 170181479) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate
PubChem CID170181479
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Namemethyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate
SMILESC=C/C(=C\C=C(/C)C(=O)OC)CN1CCC(=C/C)/C(=C\C)CC1
InChIInChI=1S/C20H29NO2/c1-6-17(10-9-16(4)20(22)23-5)15-21-13-11-18(7-2)19(8-3)12-14-21/h6-10H,1,11-15H2,2-5H3/b16-9+,17-10+,18-7-,19-8-
InChIKeyRJBLRKKEUBHDEB-AYWQTXPCSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate (CID 170181479) is methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate is C=C/C(=C\C=C(/C)C(=O)OC)CN1CCC(=C/C)/C(=C\C)CC1.
What is the InChIKey of methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate?
The InChIKey is RJBLRKKEUBHDEB-AYWQTXPCSA-N. The full InChI is InChI=1S/C20H29NO2/c1-6-17(10-9-16(4)20(22)23-5)15-21-13-11-18(7-2)19(8-3)12-14-21/h6-10H,1,11-15H2,2-5H3/b16-9+,17-10+,18-7-,19-8-.
What are the key properties of methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate?
methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate has a molecular weight of 315.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 170181479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).