1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate

C19H27ClO5 — CID 91719159

IUPAC1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCCOc1ccccc1Cl)C(C)C
InChIInChI=1S/C19H27ClO5/c1-4-7-16(14(2)3)25-19(22)11-10-18(21)24-13-12-23-17-9-6-5-8-15(17)20/h5-6,8-9,14,16H,4,7,10-13H2,1-3H3
InChIKeyYZWIWRJZURBTNK-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.41
Rot. Bonds11

About 1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate

1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate (PubChem CID 91719159) has the molecular formula C19H27ClO5 and a molecular weight of 370.87 g/mol. Its IUPAC name is 1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
PubChem CID91719159
Molecular FormulaC19H27ClO5
Molecular Weight370.87 g/mol
Exact Mass370.15
IUPAC Name1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCCOc1ccccc1Cl)C(C)C
InChIInChI=1S/C19H27ClO5/c1-4-7-16(14(2)3)25-19(22)11-10-18(21)24-13-12-23-17-9-6-5-8-15(17)20/h5-6,8-9,14,16H,4,7,10-13H2,1-3H3
InChIKeyYZWIWRJZURBTNK-UHFFFAOYSA-N
XLogP4.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.41
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

1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91715983
10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
CID 91742695
1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91709385
1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91704442
bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate
CID 91710210
1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
CID 91703850
1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
CID 91729008
(2R)-2-amino-N-[2-(2-chlorophenoxy)ethyl]-N-methylpentanamide
CID 93368335
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91731823

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The IUPAC name of 1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate (CID 91719159) is 1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate.
What is the SMILES notation for 1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The canonical SMILES for 1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate is CCCC(OC(=O)CCC(=O)OCCOc1ccccc1Cl)C(C)C.
What is the InChIKey of 1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The InChIKey is YZWIWRJZURBTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO5/c1-4-7-16(14(2)3)25-19(22)11-10-18(21)24-13-12-23-17-9-6-5-8-15(17)20/h5-6,8-9,14,16H,4,7,10-13H2,1-3H3.
What are the key properties of 1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate?
1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate has a molecular weight of 370.87 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate is sourced from PubChem (CID 91719159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).