[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate

C29H54NO8P — CID 165243011

IUPAC[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCC
InChIInChI=1S/C29H54NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-29(33)36-25-27(31)26-38-39(34,35)37-24-23-30-28(32)21-19-8-6-4-2/h9-10,12-13,27,31H,3-8,11,14-26H2,1-2H3,(H,30,32)(H,34,35)/b10-9-,13-12-
InChIKeyKNRRYCZPFCHHES-UTJQPWESSA-N
MW575.72 g/mol
LogP6.53
Rot. Bonds27

About [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate

[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 165243011) has the molecular formula C29H54NO8P and a molecular weight of 575.72 g/mol. Its IUPAC name is [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
PubChem CID165243011
Molecular FormulaC29H54NO8P
Molecular Weight575.72 g/mol
Exact Mass575.36
IUPAC Name[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCC
InChIInChI=1S/C29H54NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-29(33)36-25-27(31)26-38-39(34,35)37-24-23-30-28(32)21-19-8-6-4-2/h9-10,12-13,27,31H,3-8,11,14-26H2,1-2H3,(H,30,32)(H,34,35)/b10-9-,13-12-
InChIKeyKNRRYCZPFCHHES-UTJQPWESSA-N
XLogP6.53
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 165183201
[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate
CID 165234305
[2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
CID 165297636
[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate
CID 165257985
[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate
CID 165232250
[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate
CID 165273352
[3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate
CID 165203612
[3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate
CID 165336111
[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 165261452
[3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate
CID 165329187
[2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 165206764
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
CID 165199921

Frequently Asked Questions

What is the IUPAC name of [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate?
The IUPAC name of [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 165243011) is [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate.
What is the SMILES notation for [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate?
The canonical SMILES for [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCC.
What is the InChIKey of [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate?
The InChIKey is KNRRYCZPFCHHES-UTJQPWESSA-N. The full InChI is InChI=1S/C29H54NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-29(33)36-25-27(31)26-38-39(34,35)37-24-23-30-28(32)21-19-8-6-4-2/h9-10,12-13,27,31H,3-8,11,14-26H2,1-2H3,(H,30,32)(H,34,35)/b10-9-,13-12-.
What are the key properties of [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate?
[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 575.72 g/mol, XLogP of 6.53, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 165243011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).