[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate

C16H21ClO4 — CID 90031619

IUPAC[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1cccc(Cl)c1OC(=O)CC(C)C
InChIInChI=1S/C16H21ClO4/c1-10(2)8-14(18)20-13-7-5-6-12(17)16(13)21-15(19)9-11(3)4/h5-7,10-11H,8-9H2,1-4H3
InChIKeyZVIKYDPRIRFJMP-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.24
Rot. Bonds6

About [3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate

[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate (PubChem CID 90031619) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is [3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
PubChem CID90031619
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1cccc(Cl)c1OC(=O)CC(C)C
InChIInChI=1S/C16H21ClO4/c1-10(2)8-14(18)20-13-7-5-6-12(17)16(13)21-15(19)9-11(3)4/h5-7,10-11H,8-9H2,1-4H3
InChIKeyZVIKYDPRIRFJMP-UHFFFAOYSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.24
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

(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2-chloro-6-methoxyphenyl) propanoate
CID 67392608
(2,3,4,6-tetrachlorophenyl) 3-methylbutanoate
CID 91698591
(2-bromophenyl) 3-methylbutanoate
CID 121271794
(2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate
CID 78872669
[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate
CID 53245135
[2-chloro-6-(1-phenylethoxy)phenyl] pentanoate
CID 70628580
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
2-chloro-6-(2-methylpropoxy)benzoic acid
CID 19005159
[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465
[2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate
CID 70629635

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The IUPAC name of [3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate (CID 90031619) is [3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate.
What is the SMILES notation for [3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The canonical SMILES for [3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate is CC(C)CC(=O)Oc1cccc(Cl)c1OC(=O)CC(C)C.
What is the InChIKey of [3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The InChIKey is ZVIKYDPRIRFJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-10(2)8-14(18)20-13-7-5-6-12(17)16(13)21-15(19)9-11(3)4/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of [3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate has a molecular weight of 312.79 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate is sourced from PubChem (CID 90031619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).