1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol

C18H29Cl3O3 — CID 174671316

IUPAC1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol
SMILESCC(C(Cl)(Cl)Cl)C(O)(O)c1ccccc1.CCCCOCCCC
InChIInChI=1S/C10H11Cl3O2.C8H18O/c1-7(10(11,12)13)9(14,15)8-5-3-2-4-6-8;1-3-5-7-9-8-6-4-2/h2-7,14-15H,1H3;3-8H2,1-2H3
InChIKeyQUIJCAYLAZSXPO-UHFFFAOYSA-N
MW399.79 g/mol
LogP5.43
Rot. Bonds8

About 1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol

1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol (PubChem CID 174671316) has the molecular formula C18H29Cl3O3 and a molecular weight of 399.79 g/mol. Its IUPAC name is 1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol.

Molecular Properties

Compound Name1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol
PubChem CID174671316
Molecular FormulaC18H29Cl3O3
Molecular Weight399.79 g/mol
Exact Mass398.12
IUPAC Name1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol
SMILESCC(C(Cl)(Cl)Cl)C(O)(O)c1ccccc1.CCCCOCCCC
InChIInChI=1S/C10H11Cl3O2.C8H18O/c1-7(10(11,12)13)9(14,15)8-5-3-2-4-6-8;1-3-5-7-9-8-6-4-2/h2-7,14-15H,1H3;3-8H2,1-2H3
InChIKeyQUIJCAYLAZSXPO-UHFFFAOYSA-N
XLogP5.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.79
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-(2-butoxyethoxy)-3-[2-(2-butoxyethoxy)ethyl]-2-phenylpentan-2-yl]benzene
CID 173364305
(2S)-3-butoxy-2-(butylamino)-1,1-diphenylpropan-1-ol
CID 10882790
1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one
CID 70616091
1-phenyl-2-propan-2-yldecane-1,1-diol
CID 151363908
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
benzoic acid;1-pentoxypentane
CID 70815519
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-ylbenzene
CID 175197492
(5-heptoxy-2-methylpentan-2-yl)benzene
CID 143912410
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
3-butoxy-2-chloro-N-phenyl-2-trimethylsilylpropanamide
CID 21396843
(2R)-1-butoxy-N-methyl-2-phenyl-N-trimethylsilylpropan-2-amine
CID 54343408

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol?
The IUPAC name of 1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol (CID 174671316) is 1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol.
What is the SMILES notation for 1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol?
The canonical SMILES for 1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol is CC(C(Cl)(Cl)Cl)C(O)(O)c1ccccc1.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol?
The InChIKey is QUIJCAYLAZSXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3O2.C8H18O/c1-7(10(11,12)13)9(14,15)8-5-3-2-4-6-8;1-3-5-7-9-8-6-4-2/h2-7,14-15H,1H3;3-8H2,1-2H3.
What are the key properties of 1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol?
1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol has a molecular weight of 399.79 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;3,3,3-trichloro-2-methyl-1-phenylpropane-1,1-diol is sourced from PubChem (CID 174671316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).