1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene

C28H46O4S — CID 123337609

IUPAC1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
SMILESC=C(C)C(=CCCC)S(=O)(=O)CCCOC(C)Oc1ccc(C(CC(C)C)C(C)(C)C)cc1
InChIInChI=1S/C28H46O4S/c1-10-11-13-27(22(4)5)33(29,30)19-12-18-31-23(6)32-25-16-14-24(15-17-25)26(20-21(2)3)28(7,8)9/h13-17,21,23,26H,4,10-12,18-20H2,1-3,5-9H3
InChIKeyAFTSZKMXFGVSEA-UHFFFAOYSA-N
MW478.74 g/mol
LogP7.67
Rot. Bonds14

About 1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene

1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene (PubChem CID 123337609) has the molecular formula C28H46O4S and a molecular weight of 478.74 g/mol. Its IUPAC name is 1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene.

Molecular Properties

Compound Name1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
PubChem CID123337609
Molecular FormulaC28H46O4S
Molecular Weight478.74 g/mol
Exact Mass478.31
IUPAC Name1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
SMILESC=C(C)C(=CCCC)S(=O)(=O)CCCOC(C)Oc1ccc(C(CC(C)C)C(C)(C)C)cc1
InChIInChI=1S/C28H46O4S/c1-10-11-13-27(22(4)5)33(29,30)19-12-18-31-23(6)32-25-16-14-24(15-17-25)26(20-21(2)3)28(7,8)9/h13-17,21,23,26H,4,10-12,18-20H2,1-3,5-9H3
InChIKeyAFTSZKMXFGVSEA-UHFFFAOYSA-N
XLogP7.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.74
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene?
The IUPAC name of 1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene (CID 123337609) is 1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene.
What is the SMILES notation for 1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene?
The canonical SMILES for 1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene is C=C(C)C(=CCCC)S(=O)(=O)CCCOC(C)Oc1ccc(C(CC(C)C)C(C)(C)C)cc1.
What is the InChIKey of 1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene?
The InChIKey is AFTSZKMXFGVSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4S/c1-10-11-13-27(22(4)5)33(29,30)19-12-18-31-23(6)32-25-16-14-24(15-17-25)26(20-21(2)3)28(7,8)9/h13-17,21,23,26H,4,10-12,18-20H2,1-3,5-9H3.
What are the key properties of 1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene?
1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene has a molecular weight of 478.74 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-methylhepta-1,3-dien-3-ylsulfonyl)propoxy]ethoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene is sourced from PubChem (CID 123337609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).