1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate

C23H26O4 — CID 175623983

IUPAC1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate
SMILESC=C(OC(=O)c1ccccc1C(=O)OCC(CC)CCC)c1ccccc1
InChIInChI=1S/C23H26O4/c1-4-11-18(5-2)16-26-22(24)20-14-9-10-15-21(20)23(25)27-17(3)19-12-7-6-8-13-19/h6-10,12-15,18H,3-5,11,16H2,1-2H3
InChIKeyXRTBWHDFCOZJNY-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.50
Rot. Bonds9

About 1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate

1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate (PubChem CID 175623983) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate
PubChem CID175623983
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate
SMILESC=C(OC(=O)c1ccccc1C(=O)OCC(CC)CCC)c1ccccc1
InChIInChI=1S/C23H26O4/c1-4-11-18(5-2)16-26-22(24)20-14-9-10-15-21(20)23(25)27-17(3)19-12-7-6-8-13-19/h6-10,12-15,18H,3-5,11,16H2,1-2H3
InChIKeyXRTBWHDFCOZJNY-UHFFFAOYSA-N
XLogP5.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
CID 122470402
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
CID 118478540
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
benzoic acid;2-ethylhexyl benzoate
CID 90214866
1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 87264086
2-propylpentyl 2-methylsulfanylbenzoate
CID 91724978
2-ethylhexyl 2-(diethylamino)benzoate
CID 68841644

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate (CID 175623983) is 1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate is C=C(OC(=O)c1ccccc1C(=O)OCC(CC)CCC)c1ccccc1.
What is the InChIKey of 1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate?
The InChIKey is XRTBWHDFCOZJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-4-11-18(5-2)16-26-22(24)20-14-9-10-15-21(20)23(25)27-17(3)19-12-7-6-8-13-19/h6-10,12-15,18H,3-5,11,16H2,1-2H3.
What are the key properties of 1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate?
1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate has a molecular weight of 366.46 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 175623983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).