2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid

C24H27NO3 — CID 88944618

IUPAC2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid
SMILESC=C/C=C\C(=C/C)c1c(-c2ccc(O)cc2)c(CC(=O)O)n2c1CC(C)(C)C2
InChIInChI=1S/C24H27NO3/c1-5-7-8-16(6-2)22-20-14-24(3,4)15-25(20)19(13-21(27)28)23(22)17-9-11-18(26)12-10-17/h5-12,26H,1,13-15H2,2-4H3,(H,27,28)/b8-7-,16-6+
InChIKeyFXBPIIVOZRPSQK-YCGHPLDRSA-N
MW377.48 g/mol
LogP5.22
Rot. Bonds6

About 2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid

2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid (PubChem CID 88944618) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid
PubChem CID88944618
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid
SMILESC=C/C=C\C(=C/C)c1c(-c2ccc(O)cc2)c(CC(=O)O)n2c1CC(C)(C)C2
InChIInChI=1S/C24H27NO3/c1-5-7-8-16(6-2)22-20-14-24(3,4)15-25(20)19(13-21(27)28)23(22)17-9-11-18(26)12-10-17/h5-12,26H,1,13-15H2,2-4H3,(H,27,28)/b8-7-,16-6+
InChIKeyFXBPIIVOZRPSQK-YCGHPLDRSA-N
XLogP5.22
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid (CID 88944618) is 2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid is C=C/C=C\C(=C/C)c1c(-c2ccc(O)cc2)c(CC(=O)O)n2c1CC(C)(C)C2.
What is the InChIKey of 2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The InChIKey is FXBPIIVOZRPSQK-YCGHPLDRSA-N. The full InChI is InChI=1S/C24H27NO3/c1-5-7-8-16(6-2)22-20-14-24(3,4)15-25(20)19(13-21(27)28)23(22)17-9-11-18(26)12-10-17/h5-12,26H,1,13-15H2,2-4H3,(H,27,28)/b8-7-,16-6+.
What are the key properties of 2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid has a molecular weight of 377.48 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid is sourced from PubChem (CID 88944618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).