[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C39H70O4 — CID 16759358

IUPAC[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43-38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38,40H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3/b13-11-,19-17-,22-21-,28-26-/t38-/m0/s1
InChIKeyXJABYZRQSHIMPE-ZJLQSMOZSA-N
MW602.99 g/mol
LogP11.53
Rot. Bonds33

About [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 16759358) has the molecular formula C39H70O4 and a molecular weight of 602.99 g/mol. Its IUPAC name is [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID16759358
Molecular FormulaC39H70O4
Molecular Weight602.99 g/mol
Exact Mass602.53
IUPAC Name[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43-38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38,40H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3/b13-11-,19-17-,22-21-,28-26-/t38-/m0/s1
InChIKeyXJABYZRQSHIMPE-ZJLQSMOZSA-N
XLogP11.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.99
LogP ≤ 511.53
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 16759358) is [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is XJABYZRQSHIMPE-ZJLQSMOZSA-N. The full InChI is InChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43-38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38,40H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3/b13-11-,19-17-,22-21-,28-26-/t38-/m0/s1.
What are the key properties of [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 602.99 g/mol, XLogP of 11.53, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 16759358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).