butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane

C37H92O9 — CID 159522408

IUPACbutyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane
SMILESC.C.C.C.C.CCCCC.CCCCC(=O)OC.CCCCOC.CCCCOC(C)=O.COCC(C)OC.COCCCOC
InChIInChI=1S/2C6H12O2.2C5H12O2.C5H12O.C5H12.5CH4/c1-3-4-5-6(7)8-2;1-3-4-5-8-6(2)7;1-5(7-3)4-6-2;1-6-4-3-5-7-2;1-3-4-5-6-2;1-3-5-4-2;;;;;/h2*3-5H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-5H2,1-2H3;3-5H2,1-2H3;5*1H4
InChIKeyMBYVUFUHRBFCJZ-UHFFFAOYSA-N
MW681.13 g/mol
LogP10.85
Rot. Bonds18

About butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane

butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane (PubChem CID 159522408) has the molecular formula C37H92O9 and a molecular weight of 681.13 g/mol. Its IUPAC name is butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane.

Molecular Properties

Compound Namebutyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane
PubChem CID159522408
Molecular FormulaC37H92O9
Molecular Weight681.13 g/mol
Exact Mass680.67
IUPAC Namebutyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane
SMILESC.C.C.C.C.CCCCC.CCCCC(=O)OC.CCCCOC.CCCCOC(C)=O.COCC(C)OC.COCCCOC
InChIInChI=1S/2C6H12O2.2C5H12O2.C5H12O.C5H12.5CH4/c1-3-4-5-6(7)8-2;1-3-4-5-8-6(2)7;1-5(7-3)4-6-2;1-6-4-3-5-7-2;1-3-4-5-6-2;1-3-5-4-2;;;;;/h2*3-5H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-5H2,1-2H3;3-5H2,1-2H3;5*1H4
InChIKeyMBYVUFUHRBFCJZ-UHFFFAOYSA-N
XLogP10.85
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.13
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl octanoate;octyl acetate
CID 158070409
hydrazine;methyl pentanoate
CID 88709772
methane;4-methoxybutyl acetate
CID 160669604
butyl 2-methoxypropyl carbonate
CID 87247456
10-O-butyl 1-O-methyl decanedioate
CID 22057000
butyl 2-(2-methoxypropylamino)acetate
CID 102698141
methyl 4-methoxybutanoate
CID 542317
CID 159701402
CID 159701402
CID 159328585
CID 159328585
CID 87429945
CID 87429945
ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate
CID 176969474
dimethyl butanedioate;1-methoxypropan-2-yl acetate
CID 18699572

Frequently Asked Questions

What is the IUPAC name of butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane?
The IUPAC name of butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane (CID 159522408) is butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane.
What is the SMILES notation for butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane?
The canonical SMILES for butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane is C.C.C.C.C.CCCCC.CCCCC(=O)OC.CCCCOC.CCCCOC(C)=O.COCC(C)OC.COCCCOC.
What is the InChIKey of butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane?
The InChIKey is MBYVUFUHRBFCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O2.2C5H12O2.C5H12O.C5H12.5CH4/c1-3-4-5-6(7)8-2;1-3-4-5-8-6(2)7;1-5(7-3)4-6-2;1-6-4-3-5-7-2;1-3-4-5-6-2;1-3-5-4-2;;;;;/h2*3-5H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-5H2,1-2H3;3-5H2,1-2H3;5*1H4.
What are the key properties of butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane?
butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane has a molecular weight of 681.13 g/mol, XLogP of 10.85, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane is sourced from PubChem (CID 159522408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).