methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate

C16H26O5 — CID 157160392

IUPACmethane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
SMILESC.C.CCCOCCOC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O5.2CH4/c1-3-8-18-9-10-19-14(16)12-6-4-11(5-7-12)13(15)17-2;;/h4-7H,3,8-10H2,1-2H3;2*1H4
InChIKeyAMHORHXKGPBDRZ-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.33
Rot. Bonds7

About methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate

methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate (PubChem CID 157160392) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namemethane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
PubChem CID157160392
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
SMILESC.C.CCCOCCOC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O5.2CH4/c1-3-8-18-9-10-19-14(16)12-6-4-11(5-7-12)13(15)17-2;;/h4-7H,3,8-10H2,1-2H3;2*1H4
InChIKeyAMHORHXKGPBDRZ-UHFFFAOYSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propoxyethyl 4-(methylamino)benzoate
CID 104698977
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane
CID 123958342
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
CID 71553925
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-hydroxybenzoate
CID 86171839
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002

Frequently Asked Questions

What is the IUPAC name of methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate?
The IUPAC name of methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate (CID 157160392) is methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate is C.C.CCCOCCOC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate?
The InChIKey is AMHORHXKGPBDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5.2CH4/c1-3-8-18-9-10-19-14(16)12-6-4-11(5-7-12)13(15)17-2;;/h4-7H,3,8-10H2,1-2H3;2*1H4.
What are the key properties of methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate?
methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate has a molecular weight of 298.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 157160392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).