N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide

C30H57NO4 — CID 138161140

IUPACN-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide
SMILESCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCC
InChIInChI=1S/C30H57NO4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29(34)28(26-32)31-30(35)25-27(33)23-21-19-17-12-10-8-6-4-2/h15-16,22,24,27-29,32-34H,3-14,17-21,23,25-26H2,1-2H3,(H,31,35)/b16-15+,24-22+
InChIKeyGKSSTNZWIFZODL-TUIWHFCZSA-N
MW495.79 g/mol
LogP6.75
Rot. Bonds25

About N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide

N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide (PubChem CID 138161140) has the molecular formula C30H57NO4 and a molecular weight of 495.79 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide.

Molecular Properties

Compound NameN-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide
PubChem CID138161140
Molecular FormulaC30H57NO4
Molecular Weight495.79 g/mol
Exact Mass495.43
IUPAC NameN-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide
SMILESCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCC
InChIInChI=1S/C30H57NO4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29(34)28(26-32)31-30(35)25-27(33)23-21-19-17-12-10-8-6-4-2/h15-16,22,24,27-29,32-34H,3-14,17-21,23,25-26H2,1-2H3,(H,31,35)/b16-15+,24-22+
InChIKeyGKSSTNZWIFZODL-TUIWHFCZSA-N
XLogP6.75
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.79
LogP ≤ 56.75
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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Related Compounds

N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide
CID 138173993
(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyoctatriacont-21-enamide
CID 138185254
(Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide
CID 138243133
(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-3-hydroxyhenicos-9-enamide
CID 138309258
(Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide
CID 138273450
(Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxyhexatriacont-21-enamide
CID 138219544
(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide
CID 138263639
N-[(4E,8E)-1,3-dihydroxyicosa-4,8-dien-2-yl]-3-hydroxypentacosanamide
CID 138249614
N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide
CID 138278667
N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide
CID 138243284
N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxytricosanamide
CID 138283446
N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxyhentriacontanamide
CID 138228285

Frequently Asked Questions

What is the IUPAC name of N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide?
The IUPAC name of N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide (CID 138161140) is N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide.
What is the SMILES notation for N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide?
The canonical SMILES for N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide is CCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCC.
What is the InChIKey of N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide?
The InChIKey is GKSSTNZWIFZODL-TUIWHFCZSA-N. The full InChI is InChI=1S/C30H57NO4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29(34)28(26-32)31-30(35)25-27(33)23-21-19-17-12-10-8-6-4-2/h15-16,22,24,27-29,32-34H,3-14,17-21,23,25-26H2,1-2H3,(H,31,35)/b16-15+,24-22+.
What are the key properties of N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide?
N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide has a molecular weight of 495.79 g/mol, XLogP of 6.75, 25 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-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide is sourced from PubChem (CID 138161140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).