hexoxymethylbenzene

C13H20O — CID 3587332

IUPAChexoxymethylbenzene
SMILESCCCCCCOCc1ccccc1
InChIInChI=1S/C13H20O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyCBXXPNJELNWJCH-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.78
Rot. Bonds7

About hexoxymethylbenzene

hexoxymethylbenzene (PubChem CID 3587332) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is hexoxymethylbenzene.

Molecular Properties

Compound Namehexoxymethylbenzene
PubChem CID3587332
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Namehexoxymethylbenzene
SMILESCCCCCCOCc1ccccc1
InChIInChI=1S/C13H20O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyCBXXPNJELNWJCH-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.78
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

Benzyl acetate
CID 8785
Styrene Oxide
CID 7276
Dibenzyl ether
CID 7657
Benzyl formate
CID 7708
Benzyl butyrate
CID 7650
Benzyl tiglate
CID 250096
(S)-styrene oxide
CID 114946
Benzaldehyde dimethyl acetal
CID 62375
1-Phenylethyl propionate
CID 8432
Benzyl isobutyrate
CID 7646
Benzyl isovalerate
CID 7651
Methyl phenethyl ether
CID 19089

Frequently Asked Questions

What is the IUPAC name of hexoxymethylbenzene?
The IUPAC name of hexoxymethylbenzene (CID 3587332) is hexoxymethylbenzene.
What is the SMILES notation for hexoxymethylbenzene?
The canonical SMILES for hexoxymethylbenzene is CCCCCCOCc1ccccc1.
What is the InChIKey of hexoxymethylbenzene?
The InChIKey is CBXXPNJELNWJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3.
What are the key properties of hexoxymethylbenzene?
hexoxymethylbenzene has a molecular weight of 192.30 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexoxymethylbenzene is sourced from PubChem (CID 3587332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).