methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate

C19H31NO2 — CID 154980310

IUPACmethyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate
SMILESC=C/C=C(\C=C(\C(=O)OC)C(C)CC)CN1CCC[C@@H](C)C1
InChIInChI=1S/C19H31NO2/c1-6-9-17(14-20-11-8-10-15(3)13-20)12-18(16(4)7-2)19(21)22-5/h6,9,12,15-16H,1,7-8,10-11,13-14H2,2-5H3/b17-9+,18-12+/t15-,16?/m1/s1
InChIKeyWPAGZHAFDAVAQD-YUHTUVEKSA-N
MW305.46 g/mol
LogP3.98
Rot. Bonds7

About methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate

methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate (PubChem CID 154980310) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate
PubChem CID154980310
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Namemethyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate
SMILESC=C/C=C(\C=C(\C(=O)OC)C(C)CC)CN1CCC[C@@H](C)C1
InChIInChI=1S/C19H31NO2/c1-6-9-17(14-20-11-8-10-15(3)13-20)12-18(16(4)7-2)19(21)22-5/h6,9,12,15-16H,1,7-8,10-11,13-14H2,2-5H3/b17-9+,18-12+/t15-,16?/m1/s1
InChIKeyWPAGZHAFDAVAQD-YUHTUVEKSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.98
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)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate (CID 154980310) is methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate is C=C/C=C(\C=C(\C(=O)OC)C(C)CC)CN1CCC[C@@H](C)C1.
What is the InChIKey of methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate?
The InChIKey is WPAGZHAFDAVAQD-YUHTUVEKSA-N. The full InChI is InChI=1S/C19H31NO2/c1-6-9-17(14-20-11-8-10-15(3)13-20)12-18(16(4)7-2)19(21)22-5/h6,9,12,15-16H,1,7-8,10-11,13-14H2,2-5H3/b17-9+,18-12+/t15-,16?/m1/s1.
What are the key properties of methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate?
methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate has a molecular weight of 305.46 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate is sourced from PubChem (CID 154980310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).