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

C22H40O4 — CID 91712370

IUPAC10-O-[(Z)-non-3-enyl] 1-O-propyl decanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCC
InChIInChI=1S/C22H40O4/c1-3-5-6-7-10-13-16-20-26-22(24)18-15-12-9-8-11-14-17-21(23)25-19-4-2/h10,13H,3-9,11-12,14-20H2,1-2H3/b13-10-
InChIKeyZEHZMBAWBZAAIX-RAXLEYEMSA-N
MW368.56 g/mol
LogP6.13
Rot. Bonds18

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

10-O-[(Z)-non-3-enyl] 1-O-propyl decanedioate (PubChem CID 91712370) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 10-O-[(Z)-non-3-enyl] 1-O-propyl decanedioate.

Molecular Properties

Compound Name10-O-[(Z)-non-3-enyl] 1-O-propyl decanedioate
PubChem CID91712370
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name10-O-[(Z)-non-3-enyl] 1-O-propyl decanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCC
InChIInChI=1S/C22H40O4/c1-3-5-6-7-10-13-16-20-26-22(24)18-15-12-9-8-11-14-17-21(23)25-19-4-2/h10,13H,3-9,11-12,14-20H2,1-2H3/b13-10-
InChIKeyZEHZMBAWBZAAIX-RAXLEYEMSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.13
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-propyl decanedioate?
The IUPAC name of 10-O-[(Z)-non-3-enyl] 1-O-propyl decanedioate (CID 91712370) is 10-O-[(Z)-non-3-enyl] 1-O-propyl decanedioate.
What is the SMILES notation for 10-O-[(Z)-non-3-enyl] 1-O-propyl decanedioate?
The canonical SMILES for 10-O-[(Z)-non-3-enyl] 1-O-propyl decanedioate is CCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCC.
What is the InChIKey of 10-O-[(Z)-non-3-enyl] 1-O-propyl decanedioate?
The InChIKey is ZEHZMBAWBZAAIX-RAXLEYEMSA-N. The full InChI is InChI=1S/C22H40O4/c1-3-5-6-7-10-13-16-20-26-22(24)18-15-12-9-8-11-14-17-21(23)25-19-4-2/h10,13H,3-9,11-12,14-20H2,1-2H3/b13-10-.
What are the key properties of 10-O-[(Z)-non-3-enyl] 1-O-propyl decanedioate?
10-O-[(Z)-non-3-enyl] 1-O-propyl decanedioate has a molecular weight of 368.56 g/mol, XLogP of 6.13, 18 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-propyl decanedioate is sourced from PubChem (CID 91712370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).