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

C29H54O4 — CID 91728900

IUPAC1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C29H54O4/c1-3-5-7-9-11-15-19-23-27-33-29(31)25-21-17-13-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h14,18H,3-13,15-17,19-27H2,1-2H3/b18-14-
InChIKeyUJUIANVLGPQDQS-JXAWBTAJSA-N
MW466.75 g/mol
LogP8.86
Rot. Bonds25

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

1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate (PubChem CID 91728900) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate.

Molecular Properties

Compound Name1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate
PubChem CID91728900
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C29H54O4/c1-3-5-7-9-11-15-19-23-27-33-29(31)25-21-17-13-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h14,18H,3-13,15-17,19-27H2,1-2H3/b18-14-
InChIKeyUJUIANVLGPQDQS-JXAWBTAJSA-N
XLogP8.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.86
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 1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate?
The IUPAC name of 1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate (CID 91728900) is 1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate.
What is the SMILES notation for 1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate?
The canonical SMILES for 1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate is CCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCC.
What is the InChIKey of 1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate?
The InChIKey is UJUIANVLGPQDQS-JXAWBTAJSA-N. The full InChI is InChI=1S/C29H54O4/c1-3-5-7-9-11-15-19-23-27-33-29(31)25-21-17-13-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h14,18H,3-13,15-17,19-27H2,1-2H3/b18-14-.
What are the key properties of 1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate?
1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate has a molecular weight of 466.75 g/mol, XLogP of 8.86, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 10-O-[(Z)-non-3-enyl] decanedioate is sourced from PubChem (CID 91728900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).