10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate

C30H56O4 — CID 91728901

IUPAC10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C30H56O4/c1-3-5-7-9-11-12-16-20-24-28-34-30(32)26-22-18-14-13-17-21-25-29(31)33-27-23-19-15-10-8-6-4-2/h15,19H,3-14,16-18,20-28H2,1-2H3/b19-15-
InChIKeyTVZCODPIPSFIDA-CYVLTUHYSA-N
MW480.77 g/mol
LogP9.25
Rot. Bonds26

About 10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate

10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate (PubChem CID 91728901) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is 10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate.

Molecular Properties

Compound Name10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate
PubChem CID91728901
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Name10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C30H56O4/c1-3-5-7-9-11-12-16-20-24-28-34-30(32)26-22-18-14-13-17-21-25-29(31)33-27-23-19-15-10-8-6-4-2/h15,19H,3-14,16-18,20-28H2,1-2H3/b19-15-
InChIKeyTVZCODPIPSFIDA-CYVLTUHYSA-N
XLogP9.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate?
The IUPAC name of 10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate (CID 91728901) is 10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate.
What is the SMILES notation for 10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate?
The canonical SMILES for 10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate is CCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCC.
What is the InChIKey of 10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate?
The InChIKey is TVZCODPIPSFIDA-CYVLTUHYSA-N. The full InChI is InChI=1S/C30H56O4/c1-3-5-7-9-11-12-16-20-24-28-34-30(32)26-22-18-14-13-17-21-25-29(31)33-27-23-19-15-10-8-6-4-2/h15,19H,3-14,16-18,20-28H2,1-2H3/b19-15-.
What are the key properties of 10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate?
10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate has a molecular weight of 480.77 g/mol, XLogP of 9.25, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(Z)-non-3-enyl] 1-O-undecyl decanedioate is sourced from PubChem (CID 91728901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).