6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene

C21H31BrO — CID 22218311

IUPAC6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene
SMILESCCCCCCOc1cc2c(cc1Br)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C21H31BrO/c1-6-7-8-9-12-23-20-14-18-17(13-19(20)22)16(15(2)3)10-11-21(18,4)5/h10,13-15H,6-9,11-12H2,1-5H3
InChIKeyYWOHJAWGHDFKSD-UHFFFAOYSA-N
MW379.38 g/mol
LogP7.13
Rot. Bonds7

About 6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene

6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene (PubChem CID 22218311) has the molecular formula C21H31BrO and a molecular weight of 379.38 g/mol. Its IUPAC name is 6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene.

Molecular Properties

Compound Name6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene
PubChem CID22218311
Molecular FormulaC21H31BrO
Molecular Weight379.38 g/mol
Exact Mass378.16
IUPAC Name6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene
SMILESCCCCCCOc1cc2c(cc1Br)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C21H31BrO/c1-6-7-8-9-12-23-20-14-18-17(13-19(20)22)16(15(2)3)10-11-21(18,4)5/h10,13-15H,6-9,11-12H2,1-5H3
InChIKeyYWOHJAWGHDFKSD-UHFFFAOYSA-N
XLogP7.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid
CID 67551508
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 86597841
1,2,4-tribromo-5-butoxybenzene
CID 101293487
3,7-dibromo-2,8-dioctoxydibenzothiophene
CID 59835956
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
CID 63533481
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
3,6-dibromo-2,7-dioctoxy-9H-thioxanthene
CID 58849598

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene?
The IUPAC name of 6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene (CID 22218311) is 6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene.
What is the SMILES notation for 6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene?
The canonical SMILES for 6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene is CCCCCCOc1cc2c(cc1Br)C(C(C)C)=CCC2(C)C.
What is the InChIKey of 6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene?
The InChIKey is YWOHJAWGHDFKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrO/c1-6-7-8-9-12-23-20-14-18-17(13-19(20)22)16(15(2)3)10-11-21(18,4)5/h10,13-15H,6-9,11-12H2,1-5H3.
What are the key properties of 6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene?
6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene has a molecular weight of 379.38 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene is sourced from PubChem (CID 22218311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).