(E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide

C30H59NO3 — CID 18999333

IUPAC(E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide
SMILESCCCCC/C=C/CCC(=O)N(CC(O)CO)C(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C30H59NO3/c1-4-6-8-10-12-13-14-15-16-17-19-20-22-24-28(3)31(26-29(33)27-32)30(34)25-23-21-18-11-9-7-5-2/h18,21,28-29,32-33H,4-17,19-20,22-27H2,1-3H3/b21-18+
InChIKeyMHMCBNPCENWJBR-DYTRJAOYSA-N
MW481.81 g/mol
LogP7.95
Rot. Bonds25

About (E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide

(E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide (PubChem CID 18999333) has the molecular formula C30H59NO3 and a molecular weight of 481.81 g/mol. Its IUPAC name is (E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide
PubChem CID18999333
Molecular FormulaC30H59NO3
Molecular Weight481.81 g/mol
Exact Mass481.45
IUPAC Name(E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide
SMILESCCCCC/C=C/CCC(=O)N(CC(O)CO)C(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C30H59NO3/c1-4-6-8-10-12-13-14-15-16-17-19-20-22-24-28(3)31(26-29(33)27-32)30(34)25-23-21-18-11-9-7-5-2/h18,21,28-29,32-33H,4-17,19-20,22-27H2,1-3H3/b21-18+
InChIKeyMHMCBNPCENWJBR-DYTRJAOYSA-N
XLogP7.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.81
LogP ≤ 57.95
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 (E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide?
The IUPAC name of (E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide (CID 18999333) is (E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide?
The canonical SMILES for (E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide is CCCCC/C=C/CCC(=O)N(CC(O)CO)C(C)CCCCCCCCCCCCCCC.
What is the InChIKey of (E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide?
The InChIKey is MHMCBNPCENWJBR-DYTRJAOYSA-N. The full InChI is InChI=1S/C30H59NO3/c1-4-6-8-10-12-13-14-15-16-17-19-20-22-24-28(3)31(26-29(33)27-32)30(34)25-23-21-18-11-9-7-5-2/h18,21,28-29,32-33H,4-17,19-20,22-27H2,1-3H3/b21-18+.
What are the key properties of (E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide?
(E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide has a molecular weight of 481.81 g/mol, XLogP of 7.95, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydroxypropyl)-N-heptadecan-2-yldec-4-enamide is sourced from PubChem (CID 18999333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).