(3-amino-2-octadecoxypropyl) octadec-9-enoate

C39H77NO3 — CID 173259177

IUPAC(3-amino-2-octadecoxypropyl) octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CN)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-38(36-40)37-43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37,40H2,1-2H3
InChIKeyNIZLOFDPFQGAQL-UHFFFAOYSA-N
MW608.05 g/mol
LogP12.17
Rot. Bonds36

About (3-amino-2-octadecoxypropyl) octadec-9-enoate

(3-amino-2-octadecoxypropyl) octadec-9-enoate (PubChem CID 173259177) has the molecular formula C39H77NO3 and a molecular weight of 608.05 g/mol. Its IUPAC name is (3-amino-2-octadecoxypropyl) octadec-9-enoate.

Molecular Properties

Compound Name(3-amino-2-octadecoxypropyl) octadec-9-enoate
PubChem CID173259177
Molecular FormulaC39H77NO3
Molecular Weight608.05 g/mol
Exact Mass607.59
IUPAC Name(3-amino-2-octadecoxypropyl) octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CN)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-38(36-40)37-43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37,40H2,1-2H3
InChIKeyNIZLOFDPFQGAQL-UHFFFAOYSA-N
XLogP12.17
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.05
LogP ≤ 512.17
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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Related Compounds

[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758550
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
CID 131755697
[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 131755696
[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
CID 131757837
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131763485
[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758558
[3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764628
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 131754092
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-octadecoxypropyl] (Z)-icos-11-enoate
CID 131761595
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 131754945

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-octadecoxypropyl) octadec-9-enoate?
The IUPAC name of (3-amino-2-octadecoxypropyl) octadec-9-enoate (CID 173259177) is (3-amino-2-octadecoxypropyl) octadec-9-enoate.
What is the SMILES notation for (3-amino-2-octadecoxypropyl) octadec-9-enoate?
The canonical SMILES for (3-amino-2-octadecoxypropyl) octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(CN)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (3-amino-2-octadecoxypropyl) octadec-9-enoate?
The InChIKey is NIZLOFDPFQGAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-38(36-40)37-43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37,40H2,1-2H3.
What are the key properties of (3-amino-2-octadecoxypropyl) octadec-9-enoate?
(3-amino-2-octadecoxypropyl) octadec-9-enoate has a molecular weight of 608.05 g/mol, XLogP of 12.17, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-octadecoxypropyl) octadec-9-enoate is sourced from PubChem (CID 173259177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).