10-(octadec-9-enoyloxymethyl)octadecanoic acid

C37H70O4 — CID 151980267

IUPAC10-(octadec-9-enoyloxymethyl)octadecanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C37H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-25-29-33-37(40)41-34-35(30-26-22-10-8-6-4-2)31-27-23-20-21-24-28-32-36(38)39/h14-15,35H,3-13,16-34H2,1-2H3,(H,38,39)
InChIKeyUCNHSPSUBIZNLJ-UHFFFAOYSA-N
MW578.96 g/mol
LogP12.14
Rot. Bonds33

About 10-(octadec-9-enoyloxymethyl)octadecanoic acid

10-(octadec-9-enoyloxymethyl)octadecanoic acid (PubChem CID 151980267) has the molecular formula C37H70O4 and a molecular weight of 578.96 g/mol. Its IUPAC name is 10-(octadec-9-enoyloxymethyl)octadecanoic acid.

Molecular Properties

Compound Name10-(octadec-9-enoyloxymethyl)octadecanoic acid
PubChem CID151980267
Molecular FormulaC37H70O4
Molecular Weight578.96 g/mol
Exact Mass578.53
IUPAC Name10-(octadec-9-enoyloxymethyl)octadecanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C37H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-25-29-33-37(40)41-34-35(30-26-22-10-8-6-4-2)31-27-23-20-21-24-28-32-36(38)39/h14-15,35H,3-13,16-34H2,1-2H3,(H,38,39)
InChIKeyUCNHSPSUBIZNLJ-UHFFFAOYSA-N
XLogP12.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 512.14
H-Bond Donors ≤ 51
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

[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
bis(2-propylheptyl) (E)-octadec-9-enedioate
CID 138606759
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
(E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid
CID 158662480
4-(2-hexyldecoxy)-4-oxobutanoic acid
CID 18612386
(E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid
CID 118495914

Frequently Asked Questions

What is the IUPAC name of 10-(octadec-9-enoyloxymethyl)octadecanoic acid?
The IUPAC name of 10-(octadec-9-enoyloxymethyl)octadecanoic acid (CID 151980267) is 10-(octadec-9-enoyloxymethyl)octadecanoic acid.
What is the SMILES notation for 10-(octadec-9-enoyloxymethyl)octadecanoic acid?
The canonical SMILES for 10-(octadec-9-enoyloxymethyl)octadecanoic acid is CCCCCCCCC=CCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCC(=O)O.
What is the InChIKey of 10-(octadec-9-enoyloxymethyl)octadecanoic acid?
The InChIKey is UCNHSPSUBIZNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-25-29-33-37(40)41-34-35(30-26-22-10-8-6-4-2)31-27-23-20-21-24-28-32-36(38)39/h14-15,35H,3-13,16-34H2,1-2H3,(H,38,39).
What are the key properties of 10-(octadec-9-enoyloxymethyl)octadecanoic acid?
10-(octadec-9-enoyloxymethyl)octadecanoic acid has a molecular weight of 578.96 g/mol, XLogP of 12.14, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(octadec-9-enoyloxymethyl)octadecanoic acid is sourced from PubChem (CID 151980267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).