1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate

C21H38O4 — CID 91728752

IUPAC1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OCC=C(C)C
InChIInChI=1S/C21H38O4/c1-4-5-6-13-17-24-20(22)14-11-9-7-8-10-12-15-21(23)25-18-16-19(2)3/h16H,4-15,17-18H2,1-3H3
InChIKeyMORPBSJZTWGDQD-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds16

About 1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate

1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate (PubChem CID 91728752) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate.

Molecular Properties

Compound Name1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate
PubChem CID91728752
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OCC=C(C)C
InChIInChI=1S/C21H38O4/c1-4-5-6-13-17-24-20(22)14-11-9-7-8-10-12-15-21(23)25-18-16-19(2)3/h16H,4-15,17-18H2,1-3H3
InChIKeyMORPBSJZTWGDQD-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
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-hexyl 10-O-(3-methylbut-2-enyl) decanedioate?
The IUPAC name of 1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate (CID 91728752) is 1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate.
What is the SMILES notation for 1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate?
The canonical SMILES for 1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate is CCCCCCOC(=O)CCCCCCCCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate?
The InChIKey is MORPBSJZTWGDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-13-17-24-20(22)14-11-9-7-8-10-12-15-21(23)25-18-16-19(2)3/h16H,4-15,17-18H2,1-3H3.
What are the key properties of 1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate?
1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 10-O-(3-methylbut-2-enyl) decanedioate is sourced from PubChem (CID 91728752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).