anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate

C42H80O7 — CID 157133397

IUPACanisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate
SMILESC.C.C.C.C.C.C1CO1.CC1CO1.CCC.CCCOc1ccccc1.COc1ccccc1.O.O.O.c1ccccc1.c1ccccc1
InChIInChI=1S/C9H12O.C7H8O.2C6H6.C3H6O.C3H8.C2H4O.6CH4.3H2O/c1-2-8-10-9-6-4-3-5-7-9;1-8-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;1-3-2-4-3;1-3-2;1-2-3-1;;;;;;;;;/h3-7H,2,8H2,1H3;2-6H,1H3;2*1-6H;3H,2H2,1H3;3H2,1-2H3;1-2H2;6*1H4;3*1H2
InChIKeyKLARCIOIZWNPIX-UHFFFAOYSA-N
MW697.10 g/mol
LogP10.72
Rot. Bonds4

About anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate

anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate (PubChem CID 157133397) has the molecular formula C42H80O7 and a molecular weight of 697.10 g/mol. Its IUPAC name is anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate.

Molecular Properties

Compound Nameanisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate
PubChem CID157133397
Molecular FormulaC42H80O7
Molecular Weight697.10 g/mol
Exact Mass696.59
IUPAC Nameanisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate
SMILESC.C.C.C.C.C.C1CO1.CC1CO1.CCC.CCCOc1ccccc1.COc1ccccc1.O.O.O.c1ccccc1.c1ccccc1
InChIInChI=1S/C9H12O.C7H8O.2C6H6.C3H6O.C3H8.C2H4O.6CH4.3H2O/c1-2-8-10-9-6-4-3-5-7-9;1-8-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;1-3-2-4-3;1-3-2;1-2-3-1;;;;;;;;;/h3-7H,2,8H2,1H3;2-6H,1H3;2*1-6H;3H,2H2,1H3;3H2,1-2H3;1-2H2;6*1H4;3*1H2
InChIKeyKLARCIOIZWNPIX-UHFFFAOYSA-N
XLogP10.72
TPSA138.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.10
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate?
The IUPAC name of anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate (CID 157133397) is anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate.
What is the SMILES notation for anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate?
The canonical SMILES for anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate is C.C.C.C.C.C.C1CO1.CC1CO1.CCC.CCCOc1ccccc1.COc1ccccc1.O.O.O.c1ccccc1.c1ccccc1.
What is the InChIKey of anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate?
The InChIKey is KLARCIOIZWNPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C7H8O.2C6H6.C3H6O.C3H8.C2H4O.6CH4.3H2O/c1-2-8-10-9-6-4-3-5-7-9;1-8-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;1-3-2-4-3;1-3-2;1-2-3-1;;;;;;;;;/h3-7H,2,8H2,1H3;2-6H,1H3;2*1-6H;3H,2H2,1H3;3H2,1-2H3;1-2H2;6*1H4;3*1H2.
What are the key properties of anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate?
anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate has a molecular weight of 697.10 g/mol, XLogP of 10.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;benzene;methane;2-methyloxirane;oxirane;propane;propoxybenzene;trihydrate is sourced from PubChem (CID 157133397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).