N-(1,3-dihydroxyoctadecan-2-yl)heptanamide

C25H51NO3 — CID 70695245

IUPACN-(1,3-dihydroxyoctadecan-2-yl)heptanamide
SMILESCCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCC)O
InChIInChI=1S/C25H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-24(28)23(22-27)26-25(29)21-19-8-6-4-2/h23-24,27-28H,3-22H2,1-2H3,(H,26,29)
InChIKeyRVDWAVHWGUAQLV-UHFFFAOYSA-N
MW413.70 g/mol
LogP8.50
Rot. Bonds22

About N-(1,3-dihydroxyoctadecan-2-yl)heptanamide

N-(1,3-dihydroxyoctadecan-2-yl)heptanamide (PubChem CID 70695245) has the molecular formula C25H51NO3 and a molecular weight of 413.70 g/mol. Its IUPAC name is N-(1,3-dihydroxyoctadecan-2-yl)heptanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyoctadecan-2-yl)heptanamide
PubChem CID70695245
Molecular FormulaC25H51NO3
Molecular Weight413.70 g/mol
Exact Mass413.39
IUPAC NameN-(1,3-dihydroxyoctadecan-2-yl)heptanamide
SMILESCCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCC)O
InChIInChI=1S/C25H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-24(28)23(22-27)26-25(29)21-19-8-6-4-2/h23-24,27-28H,3-22H2,1-2H3,(H,26,29)
InChIKeyRVDWAVHWGUAQLV-UHFFFAOYSA-N
XLogP8.50
TPSA69.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity349

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.70
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyoctadecan-2-yl)heptanamide?
The IUPAC name of N-(1,3-dihydroxyoctadecan-2-yl)heptanamide (CID 70695245) is N-(1,3-dihydroxyoctadecan-2-yl)heptanamide.
What is the SMILES notation for N-(1,3-dihydroxyoctadecan-2-yl)heptanamide?
The canonical SMILES for N-(1,3-dihydroxyoctadecan-2-yl)heptanamide is CCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCC)O.
What is the InChIKey of N-(1,3-dihydroxyoctadecan-2-yl)heptanamide?
The InChIKey is RVDWAVHWGUAQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-24(28)23(22-27)26-25(29)21-19-8-6-4-2/h23-24,27-28H,3-22H2,1-2H3,(H,26,29).
What are the key properties of N-(1,3-dihydroxyoctadecan-2-yl)heptanamide?
N-(1,3-dihydroxyoctadecan-2-yl)heptanamide has a molecular weight of 413.70 g/mol, XLogP of 8.50, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyoctadecan-2-yl)heptanamide is sourced from PubChem (CID 70695245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).