N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide

C31H57NO3 — CID 138159066

IUPACN-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide
SMILESCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H57NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-16-14-12-10-8-6-4-2/h9,11,17-18,24,26,29-30,33-34H,3-8,10,12-16,19-23,25,27-28H2,1-2H3,(H,32,35)/b11-9+,18-17+,26-24+
InChIKeyGEECMOFMWCGEQG-MFIRODDESA-N
MW491.80 g/mol
LogP7.94
Rot. Bonds25

About N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide

N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide (PubChem CID 138159066) has the molecular formula C31H57NO3 and a molecular weight of 491.80 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide
PubChem CID138159066
Molecular FormulaC31H57NO3
Molecular Weight491.80 g/mol
Exact Mass491.43
IUPAC NameN-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide
SMILESCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H57NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-16-14-12-10-8-6-4-2/h9,11,17-18,24,26,29-30,33-34H,3-8,10,12-16,19-23,25,27-28H2,1-2H3,(H,32,35)/b11-9+,18-17+,26-24+
InChIKeyGEECMOFMWCGEQG-MFIRODDESA-N
XLogP7.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 57.94
H-Bond Donors ≤ 53
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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Related Compounds

N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide
CID 138253434
N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]triacontanamide
CID 138292282
N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide
CID 138167720
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide
CID 138284819
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide
CID 138222543
N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide
CID 138118934
N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide
CID 138316534
(E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]docos-13-enamide
CID 134773875
(Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide
CID 138257141
(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]octadec-11-enamide
CID 138286215
(Z)-N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]pentacos-11-enamide
CID 138170897
N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide
CID 138225034

Frequently Asked Questions

What is the IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide?
The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide (CID 138159066) is N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide.
What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide?
The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide is CCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide?
The InChIKey is GEECMOFMWCGEQG-MFIRODDESA-N. The full InChI is InChI=1S/C31H57NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-16-14-12-10-8-6-4-2/h9,11,17-18,24,26,29-30,33-34H,3-8,10,12-16,19-23,25,27-28H2,1-2H3,(H,32,35)/b11-9+,18-17+,26-24+.
What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide?
N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide has a molecular weight of 491.80 g/mol, XLogP of 7.94, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide is sourced from PubChem (CID 138159066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).