4-heptoxybutylbenzene;methane

C18H32O — CID 158099440

IUPAC4-heptoxybutylbenzene;methane
SMILESC.CCCCCCCOCCCCc1ccccc1
InChIInChI=1S/C17H28O.CH4/c1-2-3-4-5-10-15-18-16-11-9-14-17-12-7-6-8-13-17;/h6-8,12-13H,2-5,9-11,14-16H2,1H3;1H4
InChIKeyFPBRDRQMHHGXCN-UHFFFAOYSA-N
MW264.45 g/mol
LogP5.63
Rot. Bonds11

About 4-heptoxybutylbenzene;methane

4-heptoxybutylbenzene;methane (PubChem CID 158099440) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 4-heptoxybutylbenzene;methane.

Molecular Properties

Compound Name4-heptoxybutylbenzene;methane
PubChem CID158099440
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name4-heptoxybutylbenzene;methane
SMILESC.CCCCCCCOCCCCc1ccccc1
InChIInChI=1S/C17H28O.CH4/c1-2-3-4-5-10-15-18-16-11-9-14-17-12-7-6-8-13-17;/h6-8,12-13H,2-5,9-11,14-16H2,1H3;1H4
InChIKeyFPBRDRQMHHGXCN-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.63
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

4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
carbanide;4-heptoxybutylbenzene
CID 158344773
3-decoxypropylbenzene
CID 150065328
10-butoxydecylbenzene
CID 151496754
4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol
CID 157096254
14-propoxytetradecylbenzene
CID 126562833
6-propoxyhexylbenzene
CID 54255597
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
CID 157211945
2-pentoxyethylbenzene
CID 3022447
8-(8-phenyloctoxy)octylbenzene
CID 56628536
octaoctacontylbenzene
CID 165359374

Frequently Asked Questions

What is the IUPAC name of 4-heptoxybutylbenzene;methane?
The IUPAC name of 4-heptoxybutylbenzene;methane (CID 158099440) is 4-heptoxybutylbenzene;methane.
What is the SMILES notation for 4-heptoxybutylbenzene;methane?
The canonical SMILES for 4-heptoxybutylbenzene;methane is C.CCCCCCCOCCCCc1ccccc1.
What is the InChIKey of 4-heptoxybutylbenzene;methane?
The InChIKey is FPBRDRQMHHGXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O.CH4/c1-2-3-4-5-10-15-18-16-11-9-14-17-12-7-6-8-13-17;/h6-8,12-13H,2-5,9-11,14-16H2,1H3;1H4.
What are the key properties of 4-heptoxybutylbenzene;methane?
4-heptoxybutylbenzene;methane has a molecular weight of 264.45 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxybutylbenzene;methane is sourced from PubChem (CID 158099440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).