3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol

C28H54O3 — CID 88797726

IUPAC3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol
SMILESC=CCCC(CCC(C)CCOCCC(C)CCC(CCC=C)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C28H54O3/c1-9-11-13-25(27(5,6)29)17-15-23(3)19-21-31-22-20-24(4)16-18-26(14-12-10-2)28(7,8)30/h9-10,23-26,29-30H,1-2,11-22H2,3-8H3
InChIKeyKRPHGWNJUMPURN-UHFFFAOYSA-N
MW438.74 g/mol
LogP7.32
Rot. Bonds20

About 3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol

3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol (PubChem CID 88797726) has the molecular formula C28H54O3 and a molecular weight of 438.74 g/mol. Its IUPAC name is 3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol.

Molecular Properties

Compound Name3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol
PubChem CID88797726
Molecular FormulaC28H54O3
Molecular Weight438.74 g/mol
Exact Mass438.41
IUPAC Name3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol
SMILESC=CCCC(CCC(C)CCOCCC(C)CCC(CCC=C)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C28H54O3/c1-9-11-13-25(27(5,6)29)17-15-23(3)19-21-31-22-20-24(4)16-18-26(14-12-10-2)28(7,8)30/h9-10,23-26,29-30H,1-2,11-22H2,3-8H3
InChIKeyKRPHGWNJUMPURN-UHFFFAOYSA-N
XLogP7.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol?
The IUPAC name of 3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol (CID 88797726) is 3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol.
What is the SMILES notation for 3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol?
The canonical SMILES for 3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol is C=CCCC(CCC(C)CCOCCC(C)CCC(CCC=C)C(C)(C)O)C(C)(C)O.
What is the InChIKey of 3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol?
The InChIKey is KRPHGWNJUMPURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O3/c1-9-11-13-25(27(5,6)29)17-15-23(3)19-21-31-22-20-24(4)16-18-26(14-12-10-2)28(7,8)30/h9-10,23-26,29-30H,1-2,11-22H2,3-8H3.
What are the key properties of 3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol?
3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol has a molecular weight of 438.74 g/mol, XLogP of 7.32, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol is sourced from PubChem (CID 88797726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).