bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate

C40H72O7 — CID 138478553

IUPACbis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate
SMILESCCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCC)COC(=O)CCOC
InChIInChI=1S/C40H72O7/c1-4-6-8-10-12-20-26-33-45-38(41)30-24-18-14-16-22-28-37(36-47-40(43)32-35-44-3)29-23-17-15-19-25-31-39(42)46-34-27-21-13-11-9-7-5-2/h20-21,26-27,37H,4-19,22-25,28-36H2,1-3H3/b26-20+,27-21+
InChIKeyGYVGBEUPCKBCHN-CRYYDKFDSA-N
MW665.01 g/mol
LogP10.78
Rot. Bonds35

About bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate

bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate (PubChem CID 138478553) has the molecular formula C40H72O7 and a molecular weight of 665.01 g/mol. Its IUPAC name is bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate.

Molecular Properties

Compound Namebis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate
PubChem CID138478553
Molecular FormulaC40H72O7
Molecular Weight665.01 g/mol
Exact Mass664.53
IUPAC Namebis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate
SMILESCCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCC)COC(=O)CCOC
InChIInChI=1S/C40H72O7/c1-4-6-8-10-12-20-26-33-45-38(41)30-24-18-14-16-22-28-37(36-47-40(43)32-35-44-3)29-23-17-15-19-25-31-39(42)46-34-27-21-13-11-9-7-5-2/h20-21,26-27,37H,4-19,22-25,28-36H2,1-3H3/b26-20+,27-21+
InChIKeyGYVGBEUPCKBCHN-CRYYDKFDSA-N
XLogP10.78
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.01
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate?
The IUPAC name of bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate (CID 138478553) is bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate.
What is the SMILES notation for bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate?
The canonical SMILES for bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate is CCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCC)COC(=O)CCOC.
What is the InChIKey of bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate?
The InChIKey is GYVGBEUPCKBCHN-CRYYDKFDSA-N. The full InChI is InChI=1S/C40H72O7/c1-4-6-8-10-12-20-26-33-45-38(41)30-24-18-14-16-22-28-37(36-47-40(43)32-35-44-3)29-23-17-15-19-25-31-39(42)46-34-27-21-13-11-9-7-5-2/h20-21,26-27,37H,4-19,22-25,28-36H2,1-3H3/b26-20+,27-21+.
What are the key properties of bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate?
bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate has a molecular weight of 665.01 g/mol, XLogP of 10.78, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate is sourced from PubChem (CID 138478553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).