N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide

C35H67NO4 — CID 131752781

IUPACN-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
SMILESCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC
InChIInChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+
InChIKeyZVEQCJWYRWKARO-YUEFSBGFSA-N
MW565.92 g/mol
LogP8.70
Rot. Bonds29

About N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide

N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide (PubChem CID 131752781) has the molecular formula C35H67NO4 and a molecular weight of 565.92 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide.

Molecular Properties

Compound NameN-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
PubChem CID131752781
Molecular FormulaC35H67NO4
Molecular Weight565.92 g/mol
Exact Mass565.51
IUPAC NameN-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
SMILESCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC
InChIInChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+
InChIKeyZVEQCJWYRWKARO-YUEFSBGFSA-N
XLogP8.70
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.92
LogP ≤ 58.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide?
The IUPAC name of N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide (CID 131752781) is N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide.
What is the SMILES notation for N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide?
The canonical SMILES for N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide is CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC.
What is the InChIKey of N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide?
The InChIKey is ZVEQCJWYRWKARO-YUEFSBGFSA-N. The full InChI is InChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+.
What are the key properties of N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide?
N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide has a molecular weight of 565.92 g/mol, XLogP of 8.70, 29 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide is sourced from PubChem (CID 131752781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).