2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide

C20H31NO4 — CID 142799727

IUPAC2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide
SMILESCCCCCCC(CC1=C(C)C(=O)C(C)=C(C)C1=O)C(C)(O)C(N)=O
InChIInChI=1S/C20H31NO4/c1-6-7-8-9-10-15(20(5,25)19(21)24)11-16-14(4)17(22)12(2)13(3)18(16)23/h15,25H,6-11H2,1-5H3,(H2,21,24)
InChIKeyUXIHMJBFJPGHJA-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.00
Rot. Bonds9

About 2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide

2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide (PubChem CID 142799727) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide
PubChem CID142799727
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide
SMILESCCCCCCC(CC1=C(C)C(=O)C(C)=C(C)C1=O)C(C)(O)C(N)=O
InChIInChI=1S/C20H31NO4/c1-6-7-8-9-10-15(20(5,25)19(21)24)11-16-14(4)17(22)12(2)13(3)18(16)23/h15,25H,6-11H2,1-5H3,(H2,21,24)
InChIKeyUXIHMJBFJPGHJA-UHFFFAOYSA-N
XLogP3.00
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

CID 42600375
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CID 42598641
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CID 42599128
CID 42599128
CID 42600376
CID 42600376
CID 86288943
CID 86288943
CID 90787857
CID 90787857
CID 91080277
CID 91080277
CID 91168091
CID 91168091
CID 91342695
CID 91342695
CID 91583255
CID 91583255
CID 142784559
CID 142784559
CID 142799728
CID 142799728

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide?
The IUPAC name of 2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide (CID 142799727) is 2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide?
The canonical SMILES for 2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide is CCCCCCC(CC1=C(C)C(=O)C(C)=C(C)C1=O)C(C)(O)C(N)=O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide?
The InChIKey is UXIHMJBFJPGHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-6-7-8-9-10-15(20(5,25)19(21)24)11-16-14(4)17(22)12(2)13(3)18(16)23/h15,25H,6-11H2,1-5H3,(H2,21,24).
What are the key properties of 2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide?
2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide has a molecular weight of 349.47 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]nonanamide is sourced from PubChem (CID 142799727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).