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

C39H76O2 — CID 157096254

IUPAC4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol
SMILESC.C.C.C.CCCCCCCC.CCCCCCCOCCCCc1ccccc1.OCCCCc1ccccc1
InChIInChI=1S/C17H28O.C10H14O.C8H18.4CH4/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;4*1H4
InChIKeyAFFXSDBTJWXLTB-UHFFFAOYSA-N
MW577.04 g/mol
LogP12.91
Rot. Bonds20

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

4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol (PubChem CID 157096254) has the molecular formula C39H76O2 and a molecular weight of 577.04 g/mol. Its IUPAC name is 4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol.

Molecular Properties

Compound Name4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol
PubChem CID157096254
Molecular FormulaC39H76O2
Molecular Weight577.04 g/mol
Exact Mass576.58
IUPAC Name4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol
SMILESC.C.C.C.CCCCCCCC.CCCCCCCOCCCCc1ccccc1.OCCCCc1ccccc1
InChIInChI=1S/C17H28O.C10H14O.C8H18.4CH4/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;4*1H4
InChIKeyAFFXSDBTJWXLTB-UHFFFAOYSA-N
XLogP12.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 512.91
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;octane;4-phenylbutan-1-ol
CID 157211945
4-heptoxybutylbenzene;methane
CID 158099440
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
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;methane;octane;4-phenylbutan-1-ol?
The IUPAC name of 4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol (CID 157096254) is 4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol.
What is the SMILES notation for 4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol?
The canonical SMILES for 4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol is C.C.C.C.CCCCCCCC.CCCCCCCOCCCCc1ccccc1.OCCCCc1ccccc1.
What is the InChIKey of 4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol?
The InChIKey is AFFXSDBTJWXLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O.C10H14O.C8H18.4CH4/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;4*1H4.
What are the key properties of 4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol?
4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol has a molecular weight of 577.04 g/mol, XLogP of 12.91, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol is sourced from PubChem (CID 157096254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).