1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene

C25H36O2 — CID 155451219

IUPAC1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene
SMILESCC(C)C(C)OCc1cccc(CC(C)C(C)COCc2ccccc2)c1
InChIInChI=1S/C25H36O2/c1-19(2)22(5)27-18-25-13-9-12-24(15-25)14-20(3)21(4)16-26-17-23-10-7-6-8-11-23/h6-13,15,19-22H,14,16-18H2,1-5H3
InChIKeyYKKYBORDQPLBOJ-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.28
Rot. Bonds11

About 1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene

1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene (PubChem CID 155451219) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene.

Molecular Properties

Compound Name1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene
PubChem CID155451219
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene
SMILESCC(C)C(C)OCc1cccc(CC(C)C(C)COCc2ccccc2)c1
InChIInChI=1S/C25H36O2/c1-19(2)22(5)27-18-25-13-9-12-24(15-25)14-20(3)21(4)16-26-17-23-10-7-6-8-11-23/h6-13,15,19-22H,14,16-18H2,1-5H3
InChIKeyYKKYBORDQPLBOJ-UHFFFAOYSA-N
XLogP6.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
1-[3-(propan-2-yloxymethyl)phenyl]propan-2-amine
CID 83883412
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2-ethyl-3-methylbutoxy)methylbenzene
CID 90754542
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
CID 54752965

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene?
The IUPAC name of 1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene (CID 155451219) is 1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene.
What is the SMILES notation for 1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene?
The canonical SMILES for 1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene is CC(C)C(C)OCc1cccc(CC(C)C(C)COCc2ccccc2)c1.
What is the InChIKey of 1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene?
The InChIKey is YKKYBORDQPLBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-19(2)22(5)27-18-25-13-9-12-24(15-25)14-20(3)21(4)16-26-17-23-10-7-6-8-11-23/h6-13,15,19-22H,14,16-18H2,1-5H3.
What are the key properties of 1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene?
1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene has a molecular weight of 368.56 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene is sourced from PubChem (CID 155451219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).