2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione

C21H27NO3 — CID 77170614

IUPAC2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione
SMILESCC(C)=CCCC(C)=CC(CCCO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H27NO3/c1-15(2)8-6-9-16(3)14-17(10-7-13-23)22-20(24)18-11-4-5-12-19(18)21(22)25/h4-5,8,11-12,14,17,23H,6-7,9-10,13H2,1-3H3
InChIKeyMCOIJKSGRQZRMY-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.12
Rot. Bonds8

About 2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione

2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione (PubChem CID 77170614) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione
PubChem CID77170614
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione
SMILESCC(C)=CCCC(C)=CC(CCCO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H27NO3/c1-15(2)8-6-9-16(3)14-17(10-7-13-23)22-20(24)18-11-4-5-12-19(18)21(22)25/h4-5,8,11-12,14,17,23H,6-7,9-10,13H2,1-3H3
InChIKeyMCOIJKSGRQZRMY-UHFFFAOYSA-N
XLogP4.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
CID 13123287
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
(8E)-9,13-dimethyl-4,6-diphenyltetradeca-8,12-dien-1-ol
CID 153444054
(5E)-6,10-dimethyl-1-phenylundeca-5,9-dien-4-ol
CID 71663930
2-[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 155816692
5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid
CID 143996599
(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
CID 101025867
2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289
2-(1,3-dioxoisoindol-2-yl)pentanal
CID 171511019
[(2E)-3,7-dimethyl-1-phenoxyocta-2,6-dienoxy]benzene
CID 70357331

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione (CID 77170614) is 2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione is CC(C)=CCCC(C)=CC(CCCO)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione?
The InChIKey is MCOIJKSGRQZRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15(2)8-6-9-16(3)14-17(10-7-13-23)22-20(24)18-11-4-5-12-19(18)21(22)25/h4-5,8,11-12,14,17,23H,6-7,9-10,13H2,1-3H3.
What are the key properties of 2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione?
2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione has a molecular weight of 341.45 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 77170614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).