3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene

C28H54O — CID 19429088

IUPAC3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene
SMILESC=CC(CCCCCCCC)C(C)(C)OC(C)(C)C(C=C)CCCCCCCC
InChIInChI=1S/C28H54O/c1-9-13-15-17-19-21-23-25(11-3)27(5,6)29-28(7,8)26(12-4)24-22-20-18-16-14-10-2/h11-12,25-26H,3-4,9-10,13-24H2,1-2,5-8H3
InChIKeyMZKDBMDAYAYKJN-UHFFFAOYSA-N
MW406.74 g/mol
LogP9.67
Rot. Bonds20

About 3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene

3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene (PubChem CID 19429088) has the molecular formula C28H54O and a molecular weight of 406.74 g/mol. Its IUPAC name is 3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene.

Molecular Properties

Compound Name3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene
PubChem CID19429088
Molecular FormulaC28H54O
Molecular Weight406.74 g/mol
Exact Mass406.42
IUPAC Name3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene
SMILESC=CC(CCCCCCCC)C(C)(C)OC(C)(C)C(C=C)CCCCCCCC
InChIInChI=1S/C28H54O/c1-9-13-15-17-19-21-23-25(11-3)27(5,6)29-28(7,8)26(12-4)24-22-20-18-16-14-10-2/h11-12,25-26H,3-4,9-10,13-24H2,1-2,5-8H3
InChIKeyMZKDBMDAYAYKJN-UHFFFAOYSA-N
XLogP9.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene?
The IUPAC name of 3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene (CID 19429088) is 3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene.
What is the SMILES notation for 3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene?
The canonical SMILES for 3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene is C=CC(CCCCCCCC)C(C)(C)OC(C)(C)C(C=C)CCCCCCCC.
What is the InChIKey of 3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene?
The InChIKey is MZKDBMDAYAYKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O/c1-9-13-15-17-19-21-23-25(11-3)27(5,6)29-28(7,8)26(12-4)24-22-20-18-16-14-10-2/h11-12,25-26H,3-4,9-10,13-24H2,1-2,5-8H3.
What are the key properties of 3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene?
3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene has a molecular weight of 406.74 g/mol, XLogP of 9.67, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene is sourced from PubChem (CID 19429088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).