[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate

C42H77NO4 — CID 89427391

IUPAC[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1CNC[C@H]1COC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C42H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)46-37-39-35-43-36-40(39)38-47-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43H,3-16,21-38H2,1-2H3/b19-17+,20-18+/t39-,40-/m0/s1
InChIKeyNHVZFMCHGMXBRO-ZKTLVRRBSA-N
MW660.08 g/mol
LogP11.98
Rot. Bonds34

About [(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate

[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate (PubChem CID 89427391) has the molecular formula C42H77NO4 and a molecular weight of 660.08 g/mol. Its IUPAC name is [(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate
PubChem CID89427391
Molecular FormulaC42H77NO4
Molecular Weight660.08 g/mol
Exact Mass659.59
IUPAC Name[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1CNC[C@H]1COC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C42H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)46-37-39-35-43-36-40(39)38-47-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43H,3-16,21-38H2,1-2H3/b19-17+,20-18+/t39-,40-/m0/s1
InChIKeyNHVZFMCHGMXBRO-ZKTLVRRBSA-N
XLogP11.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.08
LogP ≤ 511.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(3R,4R)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 71293137
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530
ethyl (Z)-icos-9-enoate
CID 72941815
amino (Z)-octadec-9-enoate
CID 87082504
ethyl octadec-8-enoate
CID 71350628
[(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 134350287
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
tetratriacontyl icos-13-enoate
CID 166098019
propyl (Z)-icos-9-enoate
CID 139794714
hexadec-9-enyl decanoate
CID 54234021

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate?
The IUPAC name of [(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate (CID 89427391) is [(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate.
What is the SMILES notation for [(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate?
The canonical SMILES for [(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1CNC[C@H]1COC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate?
The InChIKey is NHVZFMCHGMXBRO-ZKTLVRRBSA-N. The full InChI is InChI=1S/C42H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)46-37-39-35-43-36-40(39)38-47-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43H,3-16,21-38H2,1-2H3/b19-17+,20-18+/t39-,40-/m0/s1.
What are the key properties of [(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate?
[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate has a molecular weight of 660.08 g/mol, XLogP of 11.98, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate is sourced from PubChem (CID 89427391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).