4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol

C35H60O2 — CID 157211945

IUPAC4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
SMILESCCCCCCCC.CCCCCCCOCCCCc1ccccc1.OCCCCc1ccccc1
InChIInChI=1S/C17H28O.C10H14O.C8H18/c1-2-3-4-5-10-15-18-16-11-9-14-17-12-7-6-8-13-17;11-9-5-4-8-10-6-2-1-3-7-10;1-3-5-7-8-6-4-2/h6-8,12-13H,2-5,9-11,14-16H2,1H3;1-3,6-7,11H,4-5,8-9H2;3-8H2,1-2H3
InChIKeyARZLHDHWRIYINT-UHFFFAOYSA-N
MW512.86 g/mol
LogP10.36
Rot. Bonds20

About 4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol

4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol (PubChem CID 157211945) has the molecular formula C35H60O2 and a molecular weight of 512.86 g/mol. Its IUPAC name is 4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol.

Molecular Properties

Compound Name4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
PubChem CID157211945
Molecular FormulaC35H60O2
Molecular Weight512.86 g/mol
Exact Mass512.46
IUPAC Name4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
SMILESCCCCCCCC.CCCCCCCOCCCCc1ccccc1.OCCCCc1ccccc1
InChIInChI=1S/C17H28O.C10H14O.C8H18/c1-2-3-4-5-10-15-18-16-11-9-14-17-12-7-6-8-13-17;11-9-5-4-8-10-6-2-1-3-7-10;1-3-5-7-8-6-4-2/h6-8,12-13H,2-5,9-11,14-16H2,1H3;1-3,6-7,11H,4-5,8-9H2;3-8H2,1-2H3
InChIKeyARZLHDHWRIYINT-UHFFFAOYSA-N
XLogP10.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 510.36
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

4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol
CID 157096254
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
4-heptoxybutylbenzene;methane
CID 158099440
carbanide;4-heptoxybutylbenzene
CID 158344773
3-decoxypropylbenzene
CID 150065328
10-butoxydecylbenzene
CID 151496754
14-propoxytetradecylbenzene
CID 126562833
6-propoxyhexylbenzene
CID 54255597
2-pentoxyethylbenzene
CID 3022447
hexylbenzene;hydrogen peroxide
CID 90001206
8-(8-phenyloctoxy)octylbenzene
CID 56628536

Frequently Asked Questions

What is the IUPAC name of 4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol?
The IUPAC name of 4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol (CID 157211945) is 4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol.
What is the SMILES notation for 4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol?
The canonical SMILES for 4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol is CCCCCCCC.CCCCCCCOCCCCc1ccccc1.OCCCCc1ccccc1.
What is the InChIKey of 4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol?
The InChIKey is ARZLHDHWRIYINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O.C10H14O.C8H18/c1-2-3-4-5-10-15-18-16-11-9-14-17-12-7-6-8-13-17;11-9-5-4-8-10-6-2-1-3-7-10;1-3-5-7-8-6-4-2/h6-8,12-13H,2-5,9-11,14-16H2,1H3;1-3,6-7,11H,4-5,8-9H2;3-8H2,1-2H3.
What are the key properties of 4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol?
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol has a molecular weight of 512.86 g/mol, XLogP of 10.36, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol is sourced from PubChem (CID 157211945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).