1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone

C22H30O3 — CID 174672738

IUPAC1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone
SMILESCCCCOCCCC.O=C(c1ccccc1)c1ccccc1CO
InChIInChI=1S/C14H12O2.C8H18O/c15-10-12-8-4-5-9-13(12)14(16)11-6-2-1-3-7-11;1-3-5-7-9-8-6-4-2/h1-9,15H,10H2;3-8H2,1-2H3
InChIKeyVFKCOXBUQXUQLB-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.01
Rot. Bonds9

About 1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone

1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone (PubChem CID 174672738) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone
PubChem CID174672738
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone
SMILESCCCCOCCCC.O=C(c1ccccc1)c1ccccc1CO
InChIInChI=1S/C14H12O2.C8H18O/c15-10-12-8-4-5-9-13(12)14(16)11-6-2-1-3-7-11;1-3-5-7-9-8-6-4-2/h1-9,15H,10H2;3-8H2,1-2H3
InChIKeyVFKCOXBUQXUQLB-UHFFFAOYSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(2-tridecylphenyl)methanone
CID 159151783
sodium;(2-ethylphenyl)-phenylmethanone;hydride
CID 175475173
[2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone
CID 101304169
[2-(2-hydroxydodecyl)phenyl]-phenylmethanone
CID 54510367
1-butoxybutane;2-hydroxybenzoic acid
CID 160692059
benzoic acid;1-pentoxypentane
CID 70815519
[4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone
CID 58352220
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
[2-(3-hydroxypropyl)phenyl]-phenylmethanone
CID 66892901
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280
[2-(2-butoxyethoxy)phenyl]methanol
CID 29003825
4-benzoyl-3-butoxybenzoic acid
CID 21440121

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone?
The IUPAC name of 1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone (CID 174672738) is 1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone.
What is the SMILES notation for 1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone?
The canonical SMILES for 1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone is CCCCOCCCC.O=C(c1ccccc1)c1ccccc1CO.
What is the InChIKey of 1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone?
The InChIKey is VFKCOXBUQXUQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C8H18O/c15-10-12-8-4-5-9-13(12)14(16)11-6-2-1-3-7-11;1-3-5-7-9-8-6-4-2/h1-9,15H,10H2;3-8H2,1-2H3.
What are the key properties of 1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone?
1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone has a molecular weight of 342.48 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone is sourced from PubChem (CID 174672738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).