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

C30H55NO3 — CID 138167720

IUPACN-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide
SMILESCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C30H55NO3/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-18-14-12-10-8-6-4-2/h9,11,16-17,23,25,28-29,32-33H,3-8,10,12-15,18-22,24,26-27H2,1-2H3,(H,31,34)/b11-9+,17-16+,25-23+
InChIKeyHFBHEKAWBGAWMO-NFTHTUFESA-N
MW477.77 g/mol
LogP7.55
Rot. Bonds24

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

N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide (PubChem CID 138167720) has the molecular formula C30H55NO3 and a molecular weight of 477.77 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide.

Molecular Properties

Compound NameN-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide
PubChem CID138167720
Molecular FormulaC30H55NO3
Molecular Weight477.77 g/mol
Exact Mass477.42
IUPAC NameN-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide
SMILESCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C30H55NO3/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-18-14-12-10-8-6-4-2/h9,11,16-17,23,25,28-29,32-33H,3-8,10,12-15,18-22,24,26-27H2,1-2H3,(H,31,34)/b11-9+,17-16+,25-23+
InChIKeyHFBHEKAWBGAWMO-NFTHTUFESA-N
XLogP7.55
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.77
LogP ≤ 57.55
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]tetradecanamide
CID 138159066
(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]tridecanamide?
The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide (CID 138167720) is N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide.
What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide?
The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide is CCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide?
The InChIKey is HFBHEKAWBGAWMO-NFTHTUFESA-N. The full InChI is InChI=1S/C30H55NO3/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-18-14-12-10-8-6-4-2/h9,11,16-17,23,25,28-29,32-33H,3-8,10,12-15,18-22,24,26-27H2,1-2H3,(H,31,34)/b11-9+,17-16+,25-23+.
What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide?
N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide has a molecular weight of 477.77 g/mol, XLogP of 7.55, 24 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]tridecanamide is sourced from PubChem (CID 138167720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).