1-pentoxyethylbenzene;hydrate

C13H22O2 — CID 174634303

IUPAC1-pentoxyethylbenzene;hydrate
SMILESCCCCCOC(C)c1ccccc1.O
InChIInChI=1S/C13H20O.H2O/c1-3-4-8-11-14-12(2)13-9-6-5-7-10-13;/h5-7,9-10,12H,3-4,8,11H2,1-2H3;1H2
InChIKeyWAYBBUUZQCQLDT-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.13
Rot. Bonds6

About 1-pentoxyethylbenzene;hydrate

1-pentoxyethylbenzene;hydrate (PubChem CID 174634303) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-pentoxyethylbenzene;hydrate.

Molecular Properties

Compound Name1-pentoxyethylbenzene;hydrate
PubChem CID174634303
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-pentoxyethylbenzene;hydrate
SMILESCCCCCOC(C)c1ccccc1.O
InChIInChI=1S/C13H20O.H2O/c1-3-4-8-11-14-12(2)13-9-6-5-7-10-13;/h5-7,9-10,12H,3-4,8,11H2,1-2H3;1H2
InChIKeyWAYBBUUZQCQLDT-UHFFFAOYSA-N
XLogP3.13
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562
1-(1-hexadecoxyethyl)-4-phenylbenzene
CID 57138452
1-(1-octoxyethyl)-4-phenylbenzene
CID 57076117
1-(1-heptoxyethyl)-4-phenylbenzene
CID 57043639
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
CID 139693626
5-(1-phenylethoxy)pentanenitrile
CID 55136374
1-pentoxypropylbenzene
CID 57033372
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
didecoxymethylbenzene
CID 150039155
4-(1-heptoxyethyl)aniline
CID 61263162
1-pentoxybutylbenzene
CID 173061669
[chloro(pentoxy)methyl]benzene
CID 141305175

Frequently Asked Questions

What is the IUPAC name of 1-pentoxyethylbenzene;hydrate?
The IUPAC name of 1-pentoxyethylbenzene;hydrate (CID 174634303) is 1-pentoxyethylbenzene;hydrate.
What is the SMILES notation for 1-pentoxyethylbenzene;hydrate?
The canonical SMILES for 1-pentoxyethylbenzene;hydrate is CCCCCOC(C)c1ccccc1.O.
What is the InChIKey of 1-pentoxyethylbenzene;hydrate?
The InChIKey is WAYBBUUZQCQLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.H2O/c1-3-4-8-11-14-12(2)13-9-6-5-7-10-13;/h5-7,9-10,12H,3-4,8,11H2,1-2H3;1H2.
What are the key properties of 1-pentoxyethylbenzene;hydrate?
1-pentoxyethylbenzene;hydrate has a molecular weight of 210.32 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxyethylbenzene;hydrate is sourced from PubChem (CID 174634303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).