1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate

C16H21ClO4 — CID 91734296

IUPAC1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)Oc1cccc(Cl)c1)C(C)(C)C
InChIInChI=1S/C16H21ClO4/c1-11(16(2,3)4)20-14(18)8-9-15(19)21-13-7-5-6-12(17)10-13/h5-7,10-11H,8-9H2,1-4H3
InChIKeyQUPDTWCKLOSRJN-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.00
Rot. Bonds5

About 1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate

1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate (PubChem CID 91734296) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate
PubChem CID91734296
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)Oc1cccc(Cl)c1)C(C)(C)C
InChIInChI=1S/C16H21ClO4/c1-11(16(2,3)4)20-14(18)8-9-15(19)21-13-7-5-6-12(17)10-13/h5-7,10-11H,8-9H2,1-4H3
InChIKeyQUPDTWCKLOSRJN-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709174
5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate
CID 91713178
(3-chlorophenyl) 3-chloro-3-methylbutanoate
CID 15188066
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate
CID 91709173
4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate
CID 91701518
1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91704648
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466
1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
CID 91733443
1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate
CID 91692775

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate?
The IUPAC name of 1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate (CID 91734296) is 1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate?
The canonical SMILES for 1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate is CC(OC(=O)CCC(=O)Oc1cccc(Cl)c1)C(C)(C)C.
What is the InChIKey of 1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate?
The InChIKey is QUPDTWCKLOSRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-11(16(2,3)4)20-14(18)8-9-15(19)21-13-7-5-6-12(17)10-13/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of 1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate?
1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate has a molecular weight of 312.79 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate is sourced from PubChem (CID 91734296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).