1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate

C16H21ClO4 — CID 91709174

IUPAC1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C16H21ClO4/c1-11(2)12(3)20-15(18)8-5-9-16(19)21-14-7-4-6-13(17)10-14/h4,6-7,10-12H,5,8-9H2,1-3H3
InChIKeyDFHGNFUDTASKFS-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.00
Rot. Bonds7

About 1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate

1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate (PubChem CID 91709174) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
PubChem CID91709174
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C16H21ClO4/c1-11(2)12(3)20-15(18)8-5-9-16(19)21-14-7-4-6-13(17)10-14/h4,6-7,10-12H,5,8-9H2,1-3H3
InChIKeyDFHGNFUDTASKFS-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate
CID 91713178
1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91711379
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
1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate
CID 91734296
1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91704648
1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
CID 91733443
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate
CID 91715835
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709250

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The IUPAC name of 1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate (CID 91709174) is 1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate is CC(C)C(C)OC(=O)CCCC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The InChIKey is DFHGNFUDTASKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-11(2)12(3)20-15(18)8-5-9-16(19)21-14-7-4-6-13(17)10-14/h4,6-7,10-12H,5,8-9H2,1-3H3.
What are the key properties of 1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate has a molecular weight of 312.79 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate is sourced from PubChem (CID 91709174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).