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

C27H50O4 — CID 91728899

IUPAC10-O-[(Z)-non-3-enyl] 1-O-octyl decanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C27H50O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-12-11-14-18-22-26(28)30-24-20-16-10-8-6-4-2/h13,17H,3-12,14-16,18-25H2,1-2H3/b17-13-
InChIKeyAKEVBNGNJNFQRG-LGMDPLHJSA-N
MW438.69 g/mol
LogP8.08
Rot. Bonds23

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

10-O-[(Z)-non-3-enyl] 1-O-octyl decanedioate (PubChem CID 91728899) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 10-O-[(Z)-non-3-enyl] 1-O-octyl decanedioate.

Molecular Properties

Compound Name10-O-[(Z)-non-3-enyl] 1-O-octyl decanedioate
PubChem CID91728899
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name10-O-[(Z)-non-3-enyl] 1-O-octyl decanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C27H50O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-12-11-14-18-22-26(28)30-24-20-16-10-8-6-4-2/h13,17H,3-12,14-16,18-25H2,1-2H3/b17-13-
InChIKeyAKEVBNGNJNFQRG-LGMDPLHJSA-N
XLogP8.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 58.08
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-octyl decanedioate?
The IUPAC name of 10-O-[(Z)-non-3-enyl] 1-O-octyl decanedioate (CID 91728899) is 10-O-[(Z)-non-3-enyl] 1-O-octyl decanedioate.
What is the SMILES notation for 10-O-[(Z)-non-3-enyl] 1-O-octyl decanedioate?
The canonical SMILES for 10-O-[(Z)-non-3-enyl] 1-O-octyl decanedioate is CCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of 10-O-[(Z)-non-3-enyl] 1-O-octyl decanedioate?
The InChIKey is AKEVBNGNJNFQRG-LGMDPLHJSA-N. The full InChI is InChI=1S/C27H50O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-12-11-14-18-22-26(28)30-24-20-16-10-8-6-4-2/h13,17H,3-12,14-16,18-25H2,1-2H3/b17-13-.
What are the key properties of 10-O-[(Z)-non-3-enyl] 1-O-octyl decanedioate?
10-O-[(Z)-non-3-enyl] 1-O-octyl decanedioate has a molecular weight of 438.69 g/mol, XLogP of 8.08, 23 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-octyl decanedioate is sourced from PubChem (CID 91728899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).