(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide

C45H83NO4 — CID 138263639

IUPAC(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide
SMILESCCCCC/C=C\CCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H83NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-44(49)43(41-47)46-45(50)40-42(48)38-36-34-32-30-14-12-10-8-6-4-2/h12,14,25-26,29,31,37,39,42-44,47-49H,3-11,13,15-24,27-28,30,32-36,38,40-41H2,1-2H3,(H,46,50)/b14-12-,26-25+,31-29+,39-37+
InChIKeySQLGVQPJVYLEOO-BJRDELDPSA-N
MW702.16 g/mol
LogP12.15
Rot. Bonds38

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide (PubChem CID 138263639) has the molecular formula C45H83NO4 and a molecular weight of 702.16 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide
PubChem CID138263639
Molecular FormulaC45H83NO4
Molecular Weight702.16 g/mol
Exact Mass701.63
IUPAC Name(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide
SMILESCCCCC/C=C\CCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H83NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-44(49)43(41-47)46-45(50)40-42(48)38-36-34-32-30-14-12-10-8-6-4-2/h12,14,25-26,29,31,37,39,42-44,47-49H,3-11,13,15-24,27-28,30,32-36,38,40-41H2,1-2H3,(H,46,50)/b14-12-,26-25+,31-29+,39-37+
InChIKeySQLGVQPJVYLEOO-BJRDELDPSA-N
XLogP12.15
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.16
LogP ≤ 512.15
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
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
(Z)-N-[(4E,8E)-1,3-dihydroxytricosa-4,8-dien-2-yl]-3-hydroxyoctadec-11-enamide
CID 138261243

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide?
The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide (CID 138263639) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide.
What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide?
The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide is CCCCC/C=C\CCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide?
The InChIKey is SQLGVQPJVYLEOO-BJRDELDPSA-N. The full InChI is InChI=1S/C45H83NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-44(49)43(41-47)46-45(50)40-42(48)38-36-34-32-30-14-12-10-8-6-4-2/h12,14,25-26,29,31,37,39,42-44,47-49H,3-11,13,15-24,27-28,30,32-36,38,40-41H2,1-2H3,(H,46,50)/b14-12-,26-25+,31-29+,39-37+.
What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide?
(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide has a molecular weight of 702.16 g/mol, XLogP of 12.15, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxypentadec-9-enamide is sourced from PubChem (CID 138263639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).