3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol

C23H31BrO3 — CID 57132080

IUPAC3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol
SMILESCOc1c(C)c(CC=C(C)CCC(Br)C(C)(C)O)c(OC)c2ccccc12
InChIInChI=1S/C23H31BrO3/c1-15(12-14-20(24)23(3,4)25)11-13-17-16(2)21(26-5)18-9-7-8-10-19(18)22(17)27-6/h7-11,20,25H,12-14H2,1-6H3
InChIKeyUHCSLRFCMRIZKW-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.97
Rot. Bonds8

About 3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol

3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol (PubChem CID 57132080) has the molecular formula C23H31BrO3 and a molecular weight of 435.40 g/mol. Its IUPAC name is 3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol.

Molecular Properties

Compound Name3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol
PubChem CID57132080
Molecular FormulaC23H31BrO3
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Name3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol
SMILESCOc1c(C)c(CC=C(C)CCC(Br)C(C)(C)O)c(OC)c2ccccc12
InChIInChI=1S/C23H31BrO3/c1-15(12-14-20(24)23(3,4)25)11-13-17-16(2)21(26-5)18-9-7-8-10-19(18)22(17)27-6/h7-11,20,25H,12-14H2,1-6H3
InChIKeyUHCSLRFCMRIZKW-UHFFFAOYSA-N
XLogP5.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-ene-2,3-diol
CID 70594960
(E)-7-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-5-methylhept-5-en-1-ol
CID 5469370
1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
CID 118053661
4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal
CID 86141034
magnesium;(2E,6E,10E,14E,18E,22E)-1-bromo-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaene;1,4-dimethoxy-3-methyl-2H-naphthalen-2-ide;2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylnaphthalene;bromide
CID 161293164
tert-butyl-[(Z)-5-methyl-7-(2,3,4,5-tetramethoxy-6-methylphenyl)hept-5-enoxy]-diphenylsilane
CID 124629299
[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate
CID 135190881
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
CID 53428027
2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene
CID 102269714
[2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate
CID 134474900
1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
CID 14852324

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol?
The IUPAC name of 3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol (CID 57132080) is 3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol.
What is the SMILES notation for 3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol?
The canonical SMILES for 3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol is COc1c(C)c(CC=C(C)CCC(Br)C(C)(C)O)c(OC)c2ccccc12.
What is the InChIKey of 3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol?
The InChIKey is UHCSLRFCMRIZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrO3/c1-15(12-14-20(24)23(3,4)25)11-13-17-16(2)21(26-5)18-9-7-8-10-19(18)22(17)27-6/h7-11,20,25H,12-14H2,1-6H3.
What are the key properties of 3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol?
3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol has a molecular weight of 435.40 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol is sourced from PubChem (CID 57132080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).