1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene

C20H38O2 — CID 67628315

IUPAC1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene
SMILESCC(C)O.CCCCOCCCC.Cc1cc(C)cc(C)c1
InChIInChI=1S/C9H12.C8H18O.C3H8O/c1-7-4-8(2)6-9(3)5-7;1-3-5-7-9-8-6-4-2;1-3(2)4/h4-6H,1-3H3;3-8H2,1-2H3;3-4H,1-2H3
InChIKeyMRMZMJUGUBCXQQ-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.60
Rot. Bonds6

About 1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene

1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene (PubChem CID 67628315) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene.

Molecular Properties

Compound Name1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene
PubChem CID67628315
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene
SMILESCC(C)O.CCCCOCCCC.Cc1cc(C)cc(C)c1
InChIInChI=1S/C9H12.C8H18O.C3H8O/c1-7-4-8(2)6-9(3)5-7;1-3-5-7-9-8-6-4-2;1-3(2)4/h4-6H,1-3H3;3-8H2,1-2H3;3-4H,1-2H3
InChIKeyMRMZMJUGUBCXQQ-UHFFFAOYSA-N
XLogP5.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-butoxybutane;propane-1,1-diol
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1-butoxybutane;1,2,4-trimethylbenzene
CID 90311214
1-(3-butoxypropyl)-3-(3,5-dimethylphenyl)urea
CID 127566183
(2S)-1-butoxypropan-2-ol
CID 54289557
butan-2-ol;2-butoxyethanol
CID 118377400
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
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CID 88608244

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene?
The IUPAC name of 1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene (CID 67628315) is 1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene.
What is the SMILES notation for 1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene?
The canonical SMILES for 1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene is CC(C)O.CCCCOCCCC.Cc1cc(C)cc(C)c1.
What is the InChIKey of 1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene?
The InChIKey is MRMZMJUGUBCXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H18O.C3H8O/c1-7-4-8(2)6-9(3)5-7;1-3-5-7-9-8-6-4-2;1-3(2)4/h4-6H,1-3H3;3-8H2,1-2H3;3-4H,1-2H3.
What are the key properties of 1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene?
1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene has a molecular weight of 310.52 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene is sourced from PubChem (CID 67628315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).