1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane

C28H44O3 — CID 170716908

IUPAC1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane
SMILESCCC.CCCC(CC)C(=O)O.CCCCc1ccccc1OCc1cccc(C)c1
InChIInChI=1S/C18H22O.C7H14O2.C3H8/c1-3-4-10-17-11-5-6-12-18(17)19-14-16-9-7-8-15(2)13-16;1-3-5-6(4-2)7(8)9;1-3-2/h5-9,11-13H,3-4,10,14H2,1-2H3;6H,3-5H2,1-2H3,(H,8,9);3H2,1-2H3
InChIKeyQXTOOVFEQKLADH-UHFFFAOYSA-N
MW428.66 g/mol
LogP8.23
Rot. Bonds10

About 1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane

1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane (PubChem CID 170716908) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is 1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane.

Molecular Properties

Compound Name1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane
PubChem CID170716908
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane
SMILESCCC.CCCC(CC)C(=O)O.CCCCc1ccccc1OCc1cccc(C)c1
InChIInChI=1S/C18H22O.C7H14O2.C3H8/c1-3-4-10-17-11-5-6-12-18(17)19-14-16-9-7-8-15(2)13-16;1-3-5-6(4-2)7(8)9;1-3-2/h5-9,11-13H,3-4,10,14H2,1-2H3;6H,3-5H2,1-2H3,(H,8,9);3H2,1-2H3
InChIKeyQXTOOVFEQKLADH-UHFFFAOYSA-N
XLogP8.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane
CID 170716937
2-ethylhexanoic acid;toluene
CID 67379128
(3R)-3-(2-butyl-6-phenylmethoxyphenoxy)butan-2-one
CID 58242238
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid
CID 170716882
2-[(3-phenylmethoxyphenyl)methyl]pentanoic acid
CID 84752879
(2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 153465628
(2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476522
8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol
CID 142372839
3-[(3-methylphenyl)methoxy]phthalic acid
CID 66906397
(2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51990543

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane?
The IUPAC name of 1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane (CID 170716908) is 1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane.
What is the SMILES notation for 1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane?
The canonical SMILES for 1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane is CCC.CCCC(CC)C(=O)O.CCCCc1ccccc1OCc1cccc(C)c1.
What is the InChIKey of 1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane?
The InChIKey is QXTOOVFEQKLADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O.C7H14O2.C3H8/c1-3-4-10-17-11-5-6-12-18(17)19-14-16-9-7-8-15(2)13-16;1-3-5-6(4-2)7(8)9;1-3-2/h5-9,11-13H,3-4,10,14H2,1-2H3;6H,3-5H2,1-2H3,(H,8,9);3H2,1-2H3.
What are the key properties of 1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane?
1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane has a molecular weight of 428.66 g/mol, XLogP of 8.23, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane is sourced from PubChem (CID 170716908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).