N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide

C26H41NO2 — CID 150195198

IUPACN-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide
SMILESCCCC=CC=CC=CCCC=CC=CC=CC(=O)NC(O)C(C)CCCCC
InChIInChI=1S/C26H41NO2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-23-25(28)27-26(29)24(3)22-20-7-5-2/h8-13,16-19,21,23-24,26,29H,4-7,14-15,20,22H2,1-3H3,(H,27,28)
InChIKeyFOHMJKBGFHJBNT-UHFFFAOYSA-N
MW399.62 g/mol
LogP6.55
Rot. Bonds16

About N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide

N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide (PubChem CID 150195198) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide
PubChem CID150195198
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC NameN-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide
SMILESCCCC=CC=CC=CCCC=CC=CC=CC(=O)NC(O)C(C)CCCCC
InChIInChI=1S/C26H41NO2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-23-25(28)27-26(29)24(3)22-20-7-5-2/h8-13,16-19,21,23-24,26,29H,4-7,14-15,20,22H2,1-3H3,(H,27,28)
InChIKeyFOHMJKBGFHJBNT-UHFFFAOYSA-N
XLogP6.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide?
The IUPAC name of N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide (CID 150195198) is N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide.
What is the SMILES notation for N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide?
The canonical SMILES for N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide is CCCC=CC=CC=CCCC=CC=CC=CC(=O)NC(O)C(C)CCCCC.
What is the InChIKey of N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide?
The InChIKey is FOHMJKBGFHJBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-23-25(28)27-26(29)24(3)22-20-7-5-2/h8-13,16-19,21,23-24,26,29H,4-7,14-15,20,22H2,1-3H3,(H,27,28).
What are the key properties of N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide?
N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide has a molecular weight of 399.62 g/mol, XLogP of 6.55, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylheptyl)octadeca-2,4,6,10,12,14-hexaenamide is sourced from PubChem (CID 150195198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).