methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate

C30H48O8 — CID 160656941

IUPACmethane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
SMILESC.C.C.C.COCCCCOC(=O)c1ccc(C(C)=O)cc1.COCCOC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H18O4.C12H14O4.4CH4/c1-11(15)12-5-7-13(8-6-12)14(16)18-10-4-3-9-17-2;1-9(13)10-3-5-11(6-4-10)12(14)16-8-7-15-2;;;;/h5-8H,3-4,9-10H2,1-2H3;3-6H,7-8H2,1-2H3;4*1H4
InChIKeyRLECJPHUVMYCAX-UHFFFAOYSA-N
MW536.71 g/mol
LogP6.71
Rot. Bonds12

About methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate

methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate (PubChem CID 160656941) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate.

Molecular Properties

Compound Namemethane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
PubChem CID160656941
Molecular FormulaC30H48O8
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Namemethane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
SMILESC.C.C.C.COCCCCOC(=O)c1ccc(C(C)=O)cc1.COCCOC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H18O4.C12H14O4.4CH4/c1-11(15)12-5-7-13(8-6-12)14(16)18-10-4-3-9-17-2;1-9(13)10-3-5-11(6-4-10)12(14)16-8-7-15-2;;;;/h5-8H,3-4,9-10H2,1-2H3;3-6H,7-8H2,1-2H3;4*1H4
InChIKeyRLECJPHUVMYCAX-UHFFFAOYSA-N
XLogP6.71
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate
CID 167610657
2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane
CID 158740557
3-methoxypropyl 4-sulfanylbenzoate
CID 107018239
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane
CID 162163642
6-methoxyhexanoyloxymethyl 4-acetylbenzoate
CID 23396590
2-[6-(2-methoxyethoxy)naphthalen-2-yl]oxyethyl 4-acetylbenzoate
CID 58800513
4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
CID 22948301
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
3-methoxypropyl 3-acetyl-5-methylbenzoate
CID 130466074

Frequently Asked Questions

What is the IUPAC name of methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate?
The IUPAC name of methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate (CID 160656941) is methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate.
What is the SMILES notation for methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate?
The canonical SMILES for methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate is C.C.C.C.COCCCCOC(=O)c1ccc(C(C)=O)cc1.COCCOC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate?
The InChIKey is RLECJPHUVMYCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4.C12H14O4.4CH4/c1-11(15)12-5-7-13(8-6-12)14(16)18-10-4-3-9-17-2;1-9(13)10-3-5-11(6-4-10)12(14)16-8-7-15-2;;;;/h5-8H,3-4,9-10H2,1-2H3;3-6H,7-8H2,1-2H3;4*1H4.
What are the key properties of methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate?
methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate has a molecular weight of 536.71 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate is sourced from PubChem (CID 160656941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).