N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide

C26H47NO4 — CID 123766881

IUPACN-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide
SMILESCCC(C)C(C)C(C)CC(=O)NCCCCC(C)C(O)C(C)C(=O)/C=C(/C)CC(C)=O
InChIInChI=1S/C26H47NO4/c1-9-18(3)22(7)20(5)16-25(30)27-13-11-10-12-19(4)26(31)23(8)24(29)15-17(2)14-21(6)28/h15,18-20,22-23,26,31H,9-14,16H2,1-8H3,(H,27,30)/b17-15-
InChIKeyVXZVISTXXWTALH-ICFOKQHNSA-N
MW437.67 g/mol
LogP5.11
Rot. Bonds16

About N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide

N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide (PubChem CID 123766881) has the molecular formula C26H47NO4 and a molecular weight of 437.67 g/mol. Its IUPAC name is N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide.

Molecular Properties

Compound NameN-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide
PubChem CID123766881
Molecular FormulaC26H47NO4
Molecular Weight437.67 g/mol
Exact Mass437.35
IUPAC NameN-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide
SMILESCCC(C)C(C)C(C)CC(=O)NCCCCC(C)C(O)C(C)C(=O)/C=C(/C)CC(C)=O
InChIInChI=1S/C26H47NO4/c1-9-18(3)22(7)20(5)16-25(30)27-13-11-10-12-19(4)26(31)23(8)24(29)15-17(2)14-21(6)28/h15,18-20,22-23,26,31H,9-14,16H2,1-8H3,(H,27,30)/b17-15-
InChIKeyVXZVISTXXWTALH-ICFOKQHNSA-N
XLogP5.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide?
The IUPAC name of N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide (CID 123766881) is N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide.
What is the SMILES notation for N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide?
The canonical SMILES for N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide is CCC(C)C(C)C(C)CC(=O)NCCCCC(C)C(O)C(C)C(=O)/C=C(/C)CC(C)=O.
What is the InChIKey of N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide?
The InChIKey is VXZVISTXXWTALH-ICFOKQHNSA-N. The full InChI is InChI=1S/C26H47NO4/c1-9-18(3)22(7)20(5)16-25(30)27-13-11-10-12-19(4)26(31)23(8)24(29)15-17(2)14-21(6)28/h15,18-20,22-23,26,31H,9-14,16H2,1-8H3,(H,27,30)/b17-15-.
What are the key properties of N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide?
N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide has a molecular weight of 437.67 g/mol, XLogP of 5.11, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide is sourced from PubChem (CID 123766881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).