benzene;ethane;heptane;methane;2-phenoxyethanol;propane

C40H76O2 — CID 158024882

IUPACbenzene;ethane;heptane;methane;2-phenoxyethanol;propane
SMILESC.CC.CC.CC.CCC.CCC.CCCCCCC.OCCOc1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C8H10O2.C7H16.2C6H6.2C3H8.3C2H6.CH4/c9-6-7-10-8-4-2-1-3-5-8;1-3-5-7-6-4-2;2*1-2-4-6-5-3-1;2*1-3-2;3*1-2;/h1-5,9H,6-7H2;3-7H2,1-2H3;2*1-6H;2*3H2,1-2H3;3*1-2H3;1H4
InChIKeyFGMFVCJIRJOHSH-UHFFFAOYSA-N
MW589.05 g/mol
LogP13.95
Rot. Bonds7

About benzene;ethane;heptane;methane;2-phenoxyethanol;propane

benzene;ethane;heptane;methane;2-phenoxyethanol;propane (PubChem CID 158024882) has the molecular formula C40H76O2 and a molecular weight of 589.05 g/mol. Its IUPAC name is benzene;ethane;heptane;methane;2-phenoxyethanol;propane.

Molecular Properties

Compound Namebenzene;ethane;heptane;methane;2-phenoxyethanol;propane
PubChem CID158024882
Molecular FormulaC40H76O2
Molecular Weight589.05 g/mol
Exact Mass588.58
IUPAC Namebenzene;ethane;heptane;methane;2-phenoxyethanol;propane
SMILESC.CC.CC.CC.CCC.CCC.CCCCCCC.OCCOc1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C8H10O2.C7H16.2C6H6.2C3H8.3C2H6.CH4/c9-6-7-10-8-4-2-1-3-5-8;1-3-5-7-6-4-2;2*1-2-4-6-5-3-1;2*1-3-2;3*1-2;/h1-5,9H,6-7H2;3-7H2,1-2H3;2*1-6H;2*3H2,1-2H3;3*1-2H3;1H4
InChIKeyFGMFVCJIRJOHSH-UHFFFAOYSA-N
XLogP13.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.05
LogP ≤ 513.95
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

2-phenoxyethanol;tetradecan-1-ol
CID 118450850
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
pentoxybenzene;undecane
CID 174778179
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
2-phenoxyethanol;tridec-2-enenitrile
CID 69342140
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene
CID 158591710
2-[2-(2-dodecoxyethoxy)ethoxy]ethanol;ethylbenzene;2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 91565565
7-phenoxyheptan-1-ol
CID 15856264
2-dodecoxyethoxybenzene
CID 67831231
ethene;nonoxybenzene;phenoxybenzene
CID 174749747

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;heptane;methane;2-phenoxyethanol;propane?
The IUPAC name of benzene;ethane;heptane;methane;2-phenoxyethanol;propane (CID 158024882) is benzene;ethane;heptane;methane;2-phenoxyethanol;propane.
What is the SMILES notation for benzene;ethane;heptane;methane;2-phenoxyethanol;propane?
The canonical SMILES for benzene;ethane;heptane;methane;2-phenoxyethanol;propane is C.CC.CC.CC.CCC.CCC.CCCCCCC.OCCOc1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;heptane;methane;2-phenoxyethanol;propane?
The InChIKey is FGMFVCJIRJOHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C7H16.2C6H6.2C3H8.3C2H6.CH4/c9-6-7-10-8-4-2-1-3-5-8;1-3-5-7-6-4-2;2*1-2-4-6-5-3-1;2*1-3-2;3*1-2;/h1-5,9H,6-7H2;3-7H2,1-2H3;2*1-6H;2*3H2,1-2H3;3*1-2H3;1H4.
What are the key properties of benzene;ethane;heptane;methane;2-phenoxyethanol;propane?
benzene;ethane;heptane;methane;2-phenoxyethanol;propane has a molecular weight of 589.05 g/mol, XLogP of 13.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;heptane;methane;2-phenoxyethanol;propane is sourced from PubChem (CID 158024882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).