5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one

C28H43NO3 — CID 15087630

IUPAC5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one
SMILESCCCCCCCCC(O)/C=C/C=C/c1ccccc1C(O)CCCC(=O)N1CCCC1
InChIInChI=1S/C28H43NO3/c1-2-3-4-5-6-7-17-25(30)18-10-8-15-24-16-9-11-19-26(24)27(31)20-14-21-28(32)29-22-12-13-23-29/h8-11,15-16,18-19,25,27,30-31H,2-7,12-14,17,20-23H2,1H3/b15-8+,18-10+
InChIKeyKLHWWMCAZCZFJW-SBFBOTDBSA-N
MW441.66 g/mol
LogP6.19
Rot. Bonds15

About 5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one

5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one (PubChem CID 15087630) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is 5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one
PubChem CID15087630
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Name5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one
SMILESCCCCCCCCC(O)/C=C/C=C/c1ccccc1C(O)CCCC(=O)N1CCCC1
InChIInChI=1S/C28H43NO3/c1-2-3-4-5-6-7-17-25(30)18-10-8-15-24-16-9-11-19-26(24)27(31)20-14-21-28(32)29-22-12-13-23-29/h8-11,15-16,18-19,25,27,30-31H,2-7,12-14,17,20-23H2,1H3/b15-8+,18-10+
InChIKeyKLHWWMCAZCZFJW-SBFBOTDBSA-N
XLogP6.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-5-[2-(5-hydroxytrideca-1,3-dienyl)phenyl]pentanoic acid
CID 54544645
5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid
CID 54379089
2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate
CID 19799760
9-methyl-1-pyrrolidin-1-yltetradecan-1-one
CID 91705079
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate
CID 89085812
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
(E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid
CID 172769337

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one (CID 15087630) is 5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one is CCCCCCCCC(O)/C=C/C=C/c1ccccc1C(O)CCCC(=O)N1CCCC1.
What is the InChIKey of 5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one?
The InChIKey is KLHWWMCAZCZFJW-SBFBOTDBSA-N. The full InChI is InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-17-25(30)18-10-8-15-24-16-9-11-19-26(24)27(31)20-14-21-28(32)29-22-12-13-23-29/h8-11,15-16,18-19,25,27,30-31H,2-7,12-14,17,20-23H2,1H3/b15-8+,18-10+.
What are the key properties of 5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one?
5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one has a molecular weight of 441.66 g/mol, XLogP of 6.19, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 15087630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).