(2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide

C24H39NO3 — CID 102339340

IUPAC(2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide
SMILESC=CCCC/C=C/C=C(\C)CCCC/C=C/CC/C=C\C(=O)NC(CO)CO
InChIInChI=1S/C24H39NO3/c1-3-4-5-6-11-14-17-22(2)18-15-12-9-7-8-10-13-16-19-24(28)25-23(20-26)21-27/h3,7-8,11,14,16-17,19,23,26-27H,1,4-6,9-10,12-13,15,18,20-21H2,2H3,(H,25,28)/b8-7+,14-11+,19-16-,22-17+
InChIKeyQZDRALHHNJQOTA-ZWMNDHQQSA-N
MW389.58 g/mol
LogP4.77
Rot. Bonds17

About (2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide

(2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide (PubChem CID 102339340) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is (2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide.

Molecular Properties

Compound Name(2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide
PubChem CID102339340
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name(2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide
SMILESC=CCCC/C=C/C=C(\C)CCCC/C=C/CC/C=C\C(=O)NC(CO)CO
InChIInChI=1S/C24H39NO3/c1-3-4-5-6-11-14-17-22(2)18-15-12-9-7-8-10-13-16-19-24(28)25-23(20-26)21-27/h3,7-8,11,14,16-17,19,23,26-27H,1,4-6,9-10,12-13,15,18,20-21H2,2H3,(H,25,28)/b8-7+,14-11+,19-16-,22-17+
InChIKeyQZDRALHHNJQOTA-ZWMNDHQQSA-N
XLogP4.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 54.77
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide?
The IUPAC name of (2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide (CID 102339340) is (2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide.
What is the SMILES notation for (2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide?
The canonical SMILES for (2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide is C=CCCC/C=C/C=C(\C)CCCC/C=C/CC/C=C\C(=O)NC(CO)CO.
What is the InChIKey of (2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide?
The InChIKey is QZDRALHHNJQOTA-ZWMNDHQQSA-N. The full InChI is InChI=1S/C24H39NO3/c1-3-4-5-6-11-14-17-22(2)18-15-12-9-7-8-10-13-16-19-24(28)25-23(20-26)21-27/h3,7-8,11,14,16-17,19,23,26-27H,1,4-6,9-10,12-13,15,18,20-21H2,2H3,(H,25,28)/b8-7+,14-11+,19-16-,22-17+.
What are the key properties of (2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide?
(2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide has a molecular weight of 389.58 g/mol, XLogP of 4.77, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide is sourced from PubChem (CID 102339340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).