[6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate

C43H80N2O5 — CID 58651713

IUPAC[6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate
SMILESCCCCCCC/C=C\CCCCCCCOC(=O)CC(CC(=O)C(N)CCCCN)OC(=O)CCCCCCC/C=C\CCCCCCC
InChIInChI=1S/C43H80N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-42(47)50-39(37-41(46)40(45)33-30-31-35-44)38-43(48)49-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,39-40H,3-14,19-38,44-45H2,1-2H3/b17-15-,18-16-
InChIKeyIDEIJTBOGIMTSW-IQRFGFHNSA-N
MW705.12 g/mol
LogP11.15
Rot. Bonds38

About [6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate

[6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate (PubChem CID 58651713) has the molecular formula C43H80N2O5 and a molecular weight of 705.12 g/mol. Its IUPAC name is [6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate.

Molecular Properties

Compound Name[6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate
PubChem CID58651713
Molecular FormulaC43H80N2O5
Molecular Weight705.12 g/mol
Exact Mass704.61
IUPAC Name[6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate
SMILESCCCCCCC/C=C\CCCCCCCOC(=O)CC(CC(=O)C(N)CCCCN)OC(=O)CCCCCCC/C=C\CCCCCCC
InChIInChI=1S/C43H80N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-42(47)50-39(37-41(46)40(45)33-30-31-35-44)38-43(48)49-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,39-40H,3-14,19-38,44-45H2,1-2H3/b17-15-,18-16-
InChIKeyIDEIJTBOGIMTSW-IQRFGFHNSA-N
XLogP11.15
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.12
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide
CID 10771666
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
1,4-diaminobutyl (Z)-octadec-9-enoate
CID 87883857
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
CID 158592077
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
hexyl 6,11-diaminoundecanoate
CID 175415498
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
dodecyl (Z)-triacont-12-enoate
CID 170849367
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301

Frequently Asked Questions

What is the IUPAC name of [6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate?
The IUPAC name of [6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate (CID 58651713) is [6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate.
What is the SMILES notation for [6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate?
The canonical SMILES for [6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate is CCCCCCC/C=C\CCCCCCCOC(=O)CC(CC(=O)C(N)CCCCN)OC(=O)CCCCCCC/C=C\CCCCCCC.
What is the InChIKey of [6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate?
The InChIKey is IDEIJTBOGIMTSW-IQRFGFHNSA-N. The full InChI is InChI=1S/C43H80N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-42(47)50-39(37-41(46)40(45)33-30-31-35-44)38-43(48)49-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,39-40H,3-14,19-38,44-45H2,1-2H3/b17-15-,18-16-.
What are the key properties of [6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate?
[6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate has a molecular weight of 705.12 g/mol, XLogP of 11.15, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6,10-diamino-1-[(Z)-hexadec-8-enoxy]-1,5-dioxodecan-3-yl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 58651713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).