3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione

C26H39NO3 — CID 10319575

IUPAC3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
SMILESC=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(NCCC(C)C)=CC(=O)C1=O
InChIInChI=1S/C26H39NO3/c1-17(2)12-15-27-22-16-23(28)25(30)21(24(22)29)10-9-18(3)11-14-26(6)13-7-8-19(4)20(26)5/h9,16-17,19,27,29H,5,7-8,10-15H2,1-4,6H3/b18-9+/t19-,26-/m1/s1
InChIKeySELQSIKIPCJSKQ-BXSSVVBZSA-N
MW413.60 g/mol
LogP5.97
Rot. Bonds9

About 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione

3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione (PubChem CID 10319575) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
PubChem CID10319575
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
SMILESC=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(NCCC(C)C)=CC(=O)C1=O
InChIInChI=1S/C26H39NO3/c1-17(2)12-15-27-22-16-23(28)25(30)21(24(22)29)10-9-18(3)11-14-26(6)13-7-8-19(4)20(26)5/h9,16-17,19,27,29H,5,7-8,10-15H2,1-4,6H3/b18-9+/t19-,26-/m1/s1
InChIKeySELQSIKIPCJSKQ-BXSSVVBZSA-N
XLogP5.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione (CID 10319575) is 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione is C=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(NCCC(C)C)=CC(=O)C1=O.
What is the InChIKey of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is SELQSIKIPCJSKQ-BXSSVVBZSA-N. The full InChI is InChI=1S/C26H39NO3/c1-17(2)12-15-27-22-16-23(28)25(30)21(24(22)29)10-9-18(3)11-14-26(6)13-7-8-19(4)20(26)5/h9,16-17,19,27,29H,5,7-8,10-15H2,1-4,6H3/b18-9+/t19-,26-/m1/s1.
What are the key properties of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione?
3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 413.60 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 10319575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).