2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene

C18H26O6 — CID 162197928

IUPAC2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene
SMILESC=C(C)C.COCCOC(=O)c1ccccc1C(=O)OCC(C)O
InChIInChI=1S/C14H18O6.C4H8/c1-10(15)9-20-14(17)12-6-4-3-5-11(12)13(16)19-8-7-18-2;1-4(2)3/h3-6,10,15H,7-9H2,1-2H3;1H2,2-3H3
InChIKeyZREULTQYLFOVLK-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.61
Rot. Bonds7

About 2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene

2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene (PubChem CID 162197928) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene.

Molecular Properties

Compound Name2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene
PubChem CID162197928
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene
SMILESC=C(C)C.COCCOC(=O)c1ccccc1C(=O)OCC(C)O
InChIInChI=1S/C14H18O6.C4H8/c1-10(15)9-20-14(17)12-6-4-3-5-11(12)13(16)19-8-7-18-2;1-4(2)3/h3-6,10,15H,7-9H2,1-2H3;1H2,2-3H3
InChIKeyZREULTQYLFOVLK-UHFFFAOYSA-N
XLogP2.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 155301453
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877
2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 163803485
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
CID 6423568
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate
CID 134220698
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
1-O-(2-hydroxyethyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 57249723

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene?
The IUPAC name of 2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene (CID 162197928) is 2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene.
What is the SMILES notation for 2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene?
The canonical SMILES for 2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene is C=C(C)C.COCCOC(=O)c1ccccc1C(=O)OCC(C)O.
What is the InChIKey of 2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene?
The InChIKey is ZREULTQYLFOVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6.C4H8/c1-10(15)9-20-14(17)12-6-4-3-5-11(12)13(16)19-8-7-18-2;1-4(2)3/h3-6,10,15H,7-9H2,1-2H3;1H2,2-3H3.
What are the key properties of 2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene?
2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene has a molecular weight of 338.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene is sourced from PubChem (CID 162197928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).