2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene

C31H44O2 — CID 59087623

IUPAC2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene
SMILESCCCCCCCCCCOC1=CC2C=CC(c3ccc(OCCCCC)cc3)=CC2C=C1
InChIInChI=1S/C31H44O2/c1-3-5-7-8-9-10-11-13-23-33-31-21-18-28-24-27(14-15-29(28)25-31)26-16-19-30(20-17-26)32-22-12-6-4-2/h14-21,24-25,28-29H,3-13,22-23H2,1-2H3
InChIKeyYLUSXBWTCSKEHI-UHFFFAOYSA-N
MW448.69 g/mol
LogP9.05
Rot. Bonds16

About 2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene

2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene (PubChem CID 59087623) has the molecular formula C31H44O2 and a molecular weight of 448.69 g/mol. Its IUPAC name is 2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene.

Molecular Properties

Compound Name2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene
PubChem CID59087623
Molecular FormulaC31H44O2
Molecular Weight448.69 g/mol
Exact Mass448.33
IUPAC Name2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene
SMILESCCCCCCCCCCOC1=CC2C=CC(c3ccc(OCCCCC)cc3)=CC2C=C1
InChIInChI=1S/C31H44O2/c1-3-5-7-8-9-10-11-13-23-33-31-21-18-28-24-27(14-15-29(28)25-31)26-16-19-30(20-17-26)32-22-12-6-4-2/h14-21,24-25,28-29H,3-13,22-23H2,1-2H3
InChIKeyYLUSXBWTCSKEHI-UHFFFAOYSA-N
XLogP9.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
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CID 100970451
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1,4-dipentoxybenzene
CID 18314717
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde
CID 139641868
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
4-(4-heptoxyphenyl)benzenethiol
CID 70387971

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene?
The IUPAC name of 2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene (CID 59087623) is 2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene.
What is the SMILES notation for 2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene?
The canonical SMILES for 2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene is CCCCCCCCCCOC1=CC2C=CC(c3ccc(OCCCCC)cc3)=CC2C=C1.
What is the InChIKey of 2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene?
The InChIKey is YLUSXBWTCSKEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O2/c1-3-5-7-8-9-10-11-13-23-33-31-21-18-28-24-27(14-15-29(28)25-31)26-16-19-30(20-17-26)32-22-12-6-4-2/h14-21,24-25,28-29H,3-13,22-23H2,1-2H3.
What are the key properties of 2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene?
2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene has a molecular weight of 448.69 g/mol, XLogP of 9.05, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-6-(4-pentoxyphenyl)-4a,8a-dihydronaphthalene is sourced from PubChem (CID 59087623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).