(2-chloro-5-methylphenyl) pentanoate

C12H15ClO2 — CID 78780315

IUPAC(2-chloro-5-methylphenyl) pentanoate
SMILESCCCCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C12H15ClO2/c1-3-4-5-12(14)15-11-8-9(2)6-7-10(11)13/h6-8H,3-5H2,1-2H3
InChIKeyIYBBQFWQSSWFIV-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.74
Rot. Bonds4

About (2-chloro-5-methylphenyl) pentanoate

(2-chloro-5-methylphenyl) pentanoate (PubChem CID 78780315) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) pentanoate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) pentanoate
PubChem CID78780315
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name(2-chloro-5-methylphenyl) pentanoate
SMILESCCCCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C12H15ClO2/c1-3-4-5-12(14)15-11-8-9(2)6-7-10(11)13/h6-8H,3-5H2,1-2H3
InChIKeyIYBBQFWQSSWFIV-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
CID 91692766
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(2-chloro-5-methylphenyl) 3-cyanopropanoate
CID 82114838

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) pentanoate?
The IUPAC name of (2-chloro-5-methylphenyl) pentanoate (CID 78780315) is (2-chloro-5-methylphenyl) pentanoate.
What is the SMILES notation for (2-chloro-5-methylphenyl) pentanoate?
The canonical SMILES for (2-chloro-5-methylphenyl) pentanoate is CCCCC(=O)Oc1cc(C)ccc1Cl.
What is the InChIKey of (2-chloro-5-methylphenyl) pentanoate?
The InChIKey is IYBBQFWQSSWFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-3-4-5-12(14)15-11-8-9(2)6-7-10(11)13/h6-8H,3-5H2,1-2H3.
What are the key properties of (2-chloro-5-methylphenyl) pentanoate?
(2-chloro-5-methylphenyl) pentanoate has a molecular weight of 226.70 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) pentanoate is sourced from PubChem (CID 78780315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).