acetic acid;butoxymethylbenzene

C13H20O3 — CID 139463153

IUPACacetic acid;butoxymethylbenzene
SMILESCC(=O)O.CCCCOCc1ccccc1
InChIInChI=1S/C11H16O.C2H4O2/c1-2-3-9-12-10-11-7-5-4-6-8-11;1-2(3)4/h4-8H,2-3,9-10H2,1H3;1H3,(H,3,4)
InChIKeyPTYFSEOXKMALKL-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.09
Rot. Bonds5

About acetic acid;butoxymethylbenzene

acetic acid;butoxymethylbenzene (PubChem CID 139463153) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is acetic acid;butoxymethylbenzene.

Molecular Properties

Compound Nameacetic acid;butoxymethylbenzene
PubChem CID139463153
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameacetic acid;butoxymethylbenzene
SMILESCC(=O)O.CCCCOCc1ccccc1
InChIInChI=1S/C11H16O.C2H4O2/c1-2-3-9-12-10-11-7-5-4-6-8-11;1-2(3)4/h4-8H,2-3,9-10H2,1H3;1H3,(H,3,4)
InChIKeyPTYFSEOXKMALKL-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.09
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

butoxymethylbenzene;ethane
CID 145341806
lithium;butoxymethylbenzene;hydride
CID 175482454
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
acetic acid;phenylmethoxymethylbenzene
CID 175214238
butoxymethylbenzene;phenylmethanamine
CID 142079106
azane;hexoxymethylbenzene
CID 174805489
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
benzyl acetate;butyl acetate
CID 158391193

Frequently Asked Questions

What is the IUPAC name of acetic acid;butoxymethylbenzene?
The IUPAC name of acetic acid;butoxymethylbenzene (CID 139463153) is acetic acid;butoxymethylbenzene.
What is the SMILES notation for acetic acid;butoxymethylbenzene?
The canonical SMILES for acetic acid;butoxymethylbenzene is CC(=O)O.CCCCOCc1ccccc1.
What is the InChIKey of acetic acid;butoxymethylbenzene?
The InChIKey is PTYFSEOXKMALKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C2H4O2/c1-2-3-9-12-10-11-7-5-4-6-8-11;1-2(3)4/h4-8H,2-3,9-10H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;butoxymethylbenzene?
acetic acid;butoxymethylbenzene has a molecular weight of 224.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butoxymethylbenzene is sourced from PubChem (CID 139463153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).