1-(butoxymethyl)-4-methylbenzene

C12H18O — CID 11062967

IUPAC1-(butoxymethyl)-4-methylbenzene
SMILESCCCCOCc1ccc(C)cc1
InChIInChI=1S/C12H18O/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyLZRCTLNAHMQEKM-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.31
Rot. Bonds5

About 1-(butoxymethyl)-4-methylbenzene

1-(butoxymethyl)-4-methylbenzene (PubChem CID 11062967) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-(butoxymethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(butoxymethyl)-4-methylbenzene
PubChem CID11062967
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-(butoxymethyl)-4-methylbenzene
SMILESCCCCOCc1ccc(C)cc1
InChIInChI=1S/C12H18O/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyLZRCTLNAHMQEKM-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.31
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
4-Methylbenzyl alcohol
CID 11505
Dibenzyl ether
CID 7657
Benzyl formate
CID 7708
Benzyl butyrate
CID 7650
(S)-styrene oxide
CID 114946
Benzaldehyde dimethyl acetal
CID 62375
Benzyl isovalerate
CID 7651
Benzyl hexanoate
CID 23367
Benzyl propionate
CID 31219
Benzyl isobutyrate
CID 7646

Frequently Asked Questions

What is the IUPAC name of 1-(butoxymethyl)-4-methylbenzene?
The IUPAC name of 1-(butoxymethyl)-4-methylbenzene (CID 11062967) is 1-(butoxymethyl)-4-methylbenzene.
What is the SMILES notation for 1-(butoxymethyl)-4-methylbenzene?
The canonical SMILES for 1-(butoxymethyl)-4-methylbenzene is CCCCOCc1ccc(C)cc1.
What is the InChIKey of 1-(butoxymethyl)-4-methylbenzene?
The InChIKey is LZRCTLNAHMQEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(butoxymethyl)-4-methylbenzene?
1-(butoxymethyl)-4-methylbenzene has a molecular weight of 178.27 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butoxymethyl)-4-methylbenzene is sourced from PubChem (CID 11062967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).