1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate

C44H82N2O4 — CID 175579245

IUPAC1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(C)C1CNCCN1C(C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47)49-40(3)42-39-45-37-38-46(42)41(4)50-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40-42,45H,5-18,23-39H2,1-4H3/b21-19?,22-20-
InChIKeyZHIATCRAHBJJKZ-OPBWJXCKSA-N
MW703.15 g/mol
LogP12.16
Rot. Bonds34

About 1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate

1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate (PubChem CID 175579245) has the molecular formula C44H82N2O4 and a molecular weight of 703.15 g/mol. Its IUPAC name is 1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate.

Molecular Properties

Compound Name1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate
PubChem CID175579245
Molecular FormulaC44H82N2O4
Molecular Weight703.15 g/mol
Exact Mass702.63
IUPAC Name1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(C)C1CNCCN1C(C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47)49-40(3)42-39-45-37-38-46(42)41(4)50-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40-42,45H,5-18,23-39H2,1-4H3/b21-19?,22-20-
InChIKeyZHIATCRAHBJJKZ-OPBWJXCKSA-N
XLogP12.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.15
LogP ≤ 512.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate with MolForge

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Related Compounds

propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
1-morpholin-2-ylethyl decanoate
CID 174600549
propan-2-yl (E)-dodec-5-enoate
CID 91750680
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[(3R,4R)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 71293137

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate?
The IUPAC name of 1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate (CID 175579245) is 1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate.
What is the SMILES notation for 1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate?
The canonical SMILES for 1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(C)C1CNCCN1C(C)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate?
The InChIKey is ZHIATCRAHBJJKZ-OPBWJXCKSA-N. The full InChI is InChI=1S/C44H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47)49-40(3)42-39-45-37-38-46(42)41(4)50-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40-42,45H,5-18,23-39H2,1-4H3/b21-19?,22-20-.
What are the key properties of 1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate?
1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate has a molecular weight of 703.15 g/mol, XLogP of 12.16, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(Z)-octadec-9-enoyl]oxyethyl]piperazin-2-yl]ethyl octadec-9-enoate is sourced from PubChem (CID 175579245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).