methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate

C14H23NO3 — CID 122649793

IUPACmethyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate
SMILESC=C(/C=C(\C)C(=O)OC)CNC1CCC(O)CC1
InChIInChI=1S/C14H23NO3/c1-10(8-11(2)14(17)18-3)9-15-12-4-6-13(16)7-5-12/h8,12-13,15-16H,1,4-7,9H2,2-3H3/b11-8+
InChIKeyCYPNWBUXOTUGKL-DHZHZOJOSA-N
MW253.34 g/mol
LogP1.55
Rot. Bonds5

About methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate

methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate (PubChem CID 122649793) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate
PubChem CID122649793
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate
SMILESC=C(/C=C(\C)C(=O)OC)CNC1CCC(O)CC1
InChIInChI=1S/C14H23NO3/c1-10(8-11(2)14(17)18-3)9-15-12-4-6-13(16)7-5-12/h8,12-13,15-16H,1,4-7,9H2,2-3H3/b11-8+
InChIKeyCYPNWBUXOTUGKL-DHZHZOJOSA-N
XLogP1.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
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 methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate (CID 122649793) is methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate is C=C(/C=C(\C)C(=O)OC)CNC1CCC(O)CC1.
What is the InChIKey of methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate?
The InChIKey is CYPNWBUXOTUGKL-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(8-11(2)14(17)18-3)9-15-12-4-6-13(16)7-5-12/h8,12-13,15-16H,1,4-7,9H2,2-3H3/b11-8+.
What are the key properties of methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate?
methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate has a molecular weight of 253.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-4-[[(4-hydroxycyclohexyl)amino]methyl]-2-methylpenta-2,4-dienoate is sourced from PubChem (CID 122649793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).