N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide

C27H53NO3 — CID 54557620

IUPACN-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide
SMILESCCCCCCCCCCC=CCCN(CC(O)CO)C(=O)CC(CC)CCCCC
InChIInChI=1S/C27H53NO3/c1-4-7-9-10-11-12-13-14-15-16-17-19-21-28(23-26(30)24-29)27(31)22-25(6-3)20-18-8-5-2/h16-17,25-26,29-30H,4-15,18-24H2,1-3H3
InChIKeyZOGUJNKOOKRRCT-UHFFFAOYSA-N
MW439.73 g/mol
LogP6.64
Rot. Bonds22

About N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide

N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide (PubChem CID 54557620) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide
PubChem CID54557620
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC NameN-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide
SMILESCCCCCCCCCCC=CCCN(CC(O)CO)C(=O)CC(CC)CCCCC
InChIInChI=1S/C27H53NO3/c1-4-7-9-10-11-12-13-14-15-16-17-19-21-28(23-26(30)24-29)27(31)22-25(6-3)20-18-8-5-2/h16-17,25-26,29-30H,4-15,18-24H2,1-3H3
InChIKeyZOGUJNKOOKRRCT-UHFFFAOYSA-N
XLogP6.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide (CID 54557620) is N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide is CCCCCCCCCCC=CCCN(CC(O)CO)C(=O)CC(CC)CCCCC.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide?
The InChIKey is ZOGUJNKOOKRRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3/c1-4-7-9-10-11-12-13-14-15-16-17-19-21-28(23-26(30)24-29)27(31)22-25(6-3)20-18-8-5-2/h16-17,25-26,29-30H,4-15,18-24H2,1-3H3.
What are the key properties of N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide?
N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide has a molecular weight of 439.73 g/mol, XLogP of 6.64, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-ethyl-N-tetradec-3-enyloctanamide is sourced from PubChem (CID 54557620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).