2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione

C28H43NO2 — CID 164756235

IUPAC2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione
SMILESC/C(=C\CN1C(=O)c2ccccc2C1=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C28H43NO2/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-29-27(30)25-17-6-7-18-26(25)28(29)31/h6-7,17-19,21-23H,8-16,20H2,1-5H3/b24-19+/t22-,23-/m1/s1
InChIKeyNZPCOOHLYVDRTI-OLOZJIBXSA-N
MW425.66 g/mol
LogP7.67
Rot. Bonds14

About 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione

2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione (PubChem CID 164756235) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione
PubChem CID164756235
Molecular FormulaC28H43NO2
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC Name2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione
SMILESC/C(=C\CN1C(=O)c2ccccc2C1=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C28H43NO2/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-29-27(30)25-17-6-7-18-26(25)28(29)31/h6-7,17-19,21-23H,8-16,20H2,1-5H3/b24-19+/t22-,23-/m1/s1
InChIKeyNZPCOOHLYVDRTI-OLOZJIBXSA-N
XLogP7.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,7,11,15-tetramethylhexadec-2-enyl)isoindole-1,3-dione
CID 175607133
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride
CID 158951690
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
CID 13123287
1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
CID 15927134
2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione
CID 10543352
3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione
CID 11953813
phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone
CID 69178839
[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene
CID 59671970
1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one
CID 91322282
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one
CID 102119810

Frequently Asked Questions

What is the IUPAC name of 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione (CID 164756235) is 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione is C/C(=C\CN1C(=O)c2ccccc2C1=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione?
The InChIKey is NZPCOOHLYVDRTI-OLOZJIBXSA-N. The full InChI is InChI=1S/C28H43NO2/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-29-27(30)25-17-6-7-18-26(25)28(29)31/h6-7,17-19,21-23H,8-16,20H2,1-5H3/b24-19+/t22-,23-/m1/s1.
What are the key properties of 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione?
2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione has a molecular weight of 425.66 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 164756235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).