1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene

C27H32O2 — CID 123999587

IUPAC1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene
SMILESCCC(CC(C)C)c1ccc(OCC=CCOc2cccc3ccccc23)cc1
InChIInChI=1S/C27H32O2/c1-4-22(20-21(2)3)23-14-16-25(17-15-23)28-18-7-8-19-29-27-13-9-11-24-10-5-6-12-26(24)27/h5-17,21-22H,4,18-20H2,1-3H3
InChIKeyOFIAAPPOTDUXEX-UHFFFAOYSA-N
MW388.55 g/mol
LogP7.39
Rot. Bonds10

About 1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene

1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene (PubChem CID 123999587) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene.

Molecular Properties

Compound Name1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene
PubChem CID123999587
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene
SMILESCCC(CC(C)C)c1ccc(OCC=CCOc2cccc3ccccc23)cc1
InChIInChI=1S/C27H32O2/c1-4-22(20-21(2)3)23-14-16-25(17-15-23)28-18-7-8-19-29-27-13-9-11-24-10-5-6-12-26(24)27/h5-17,21-22H,4,18-20H2,1-3H3
InChIKeyOFIAAPPOTDUXEX-UHFFFAOYSA-N
XLogP7.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene?
The IUPAC name of 1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene (CID 123999587) is 1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene.
What is the SMILES notation for 1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene?
The canonical SMILES for 1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene is CCC(CC(C)C)c1ccc(OCC=CCOc2cccc3ccccc23)cc1.
What is the InChIKey of 1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene?
The InChIKey is OFIAAPPOTDUXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O2/c1-4-22(20-21(2)3)23-14-16-25(17-15-23)28-18-7-8-19-29-27-13-9-11-24-10-5-6-12-26(24)27/h5-17,21-22H,4,18-20H2,1-3H3.
What are the key properties of 1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene?
1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene has a molecular weight of 388.55 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-methylhexan-3-yl)phenoxy]but-2-enoxy]naphthalene is sourced from PubChem (CID 123999587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).