(2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene

C28H48O2 — CID 151485020

IUPAC(2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene
SMILESCCC=CC(CC)(CCCCCCCC)C(OCCC)(OCCC)c1ccccc1
InChIInChI=1S/C28H48O2/c1-6-11-13-14-15-19-23-27(10-5,22-12-7-2)28(29-24-8-3,30-25-9-4)26-20-17-16-18-21-26/h12,16-18,20-22H,6-11,13-15,19,23-25H2,1-5H3
InChIKeyPNGNBBKDWSUOJW-UHFFFAOYSA-N
MW416.69 g/mol
LogP8.81
Rot. Bonds18

About (2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene

(2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene (PubChem CID 151485020) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene.

Molecular Properties

Compound Name(2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene
PubChem CID151485020
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name(2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene
SMILESCCC=CC(CC)(CCCCCCCC)C(OCCC)(OCCC)c1ccccc1
InChIInChI=1S/C28H48O2/c1-6-11-13-14-15-19-23-27(10-5,22-12-7-2)28(29-24-8-3,30-25-9-4)26-20-17-16-18-21-26/h12,16-18,20-22H,6-11,13-15,19,23-25H2,1-5H3
InChIKeyPNGNBBKDWSUOJW-UHFFFAOYSA-N
XLogP8.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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[1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene
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Frequently Asked Questions

What is the IUPAC name of (2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene?
The IUPAC name of (2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene (CID 151485020) is (2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene.
What is the SMILES notation for (2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene?
The canonical SMILES for (2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene is CCC=CC(CC)(CCCCCCCC)C(OCCC)(OCCC)c1ccccc1.
What is the InChIKey of (2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene?
The InChIKey is PNGNBBKDWSUOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-6-11-13-14-15-19-23-27(10-5,22-12-7-2)28(29-24-8-3,30-25-9-4)26-20-17-16-18-21-26/h12,16-18,20-22H,6-11,13-15,19,23-25H2,1-5H3.
What are the key properties of (2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene?
(2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene has a molecular weight of 416.69 g/mol, XLogP of 8.81, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-1-enyl-2-ethyl-1,1-dipropoxydecyl)benzene is sourced from PubChem (CID 151485020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).