(5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one

C20H30N2O2 — CID 143620304

IUPAC(5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one
SMILESC=C/C=C(\C=C)CCCC(=O)c1ccc(CCC(C)(N)CO)n1C
InChIInChI=1S/C20H30N2O2/c1-5-8-16(6-2)9-7-10-19(24)18-12-11-17(22(18)4)13-14-20(3,21)15-23/h5-6,8,11-12,23H,1-2,7,9-10,13-15,21H2,3-4H3/b16-8+
InChIKeyQKTYCADDEZJWNO-LZYBPNLTSA-N
MW330.47 g/mol
LogP3.32
Rot. Bonds11

About (5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one

(5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one (PubChem CID 143620304) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one.

Molecular Properties

Compound Name(5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one
PubChem CID143620304
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one
SMILESC=C/C=C(\C=C)CCCC(=O)c1ccc(CCC(C)(N)CO)n1C
InChIInChI=1S/C20H30N2O2/c1-5-8-16(6-2)9-7-10-19(24)18-12-11-17(22(18)4)13-14-20(3,21)15-23/h5-6,8,11-12,23H,1-2,7,9-10,13-15,21H2,3-4H3/b16-8+
InChIKeyQKTYCADDEZJWNO-LZYBPNLTSA-N
XLogP3.32
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one?
The IUPAC name of (5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one (CID 143620304) is (5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one.
What is the SMILES notation for (5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one?
The canonical SMILES for (5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one is C=C/C=C(\C=C)CCCC(=O)c1ccc(CCC(C)(N)CO)n1C.
What is the InChIKey of (5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one?
The InChIKey is QKTYCADDEZJWNO-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-5-8-16(6-2)9-7-10-19(24)18-12-11-17(22(18)4)13-14-20(3,21)15-23/h5-6,8,11-12,23H,1-2,7,9-10,13-15,21H2,3-4H3/b16-8+.
What are the key properties of (5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one?
(5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one has a molecular weight of 330.47 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one is sourced from PubChem (CID 143620304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).