(2-hexylphenyl) propanoate

C15H22O2 — CID 173224312

IUPAC(2-hexylphenyl) propanoate
SMILESCCCCCCc1ccccc1OC(=O)CC
InChIInChI=1S/C15H22O2/c1-3-5-6-7-10-13-11-8-9-12-14(13)17-15(16)4-2/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyABVSEYOXVQNEMB-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.12
Rot. Bonds7

About (2-hexylphenyl) propanoate

(2-hexylphenyl) propanoate (PubChem CID 173224312) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2-hexylphenyl) propanoate.

Molecular Properties

Compound Name(2-hexylphenyl) propanoate
PubChem CID173224312
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2-hexylphenyl) propanoate
SMILESCCCCCCc1ccccc1OC(=O)CC
InChIInChI=1S/C15H22O2/c1-3-5-6-7-10-13-11-8-9-12-14(13)17-15(16)4-2/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyABVSEYOXVQNEMB-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
(2-butylphenyl) heptanoate
CID 174752074
(2-dodecylphenyl) 2-phosphanyloxyacetate
CID 19783925
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-pentylphenyl) hydrogen carbonate
CID 66866102
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
(2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate
CID 67997489
octyl (2-pentylphenyl) carbonate
CID 67181173
butyl (2-decylphenyl) carbonate
CID 67182932
(2-hexadecylphenyl) prop-2-enoate
CID 141143244
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635

Frequently Asked Questions

What is the IUPAC name of (2-hexylphenyl) propanoate?
The IUPAC name of (2-hexylphenyl) propanoate (CID 173224312) is (2-hexylphenyl) propanoate.
What is the SMILES notation for (2-hexylphenyl) propanoate?
The canonical SMILES for (2-hexylphenyl) propanoate is CCCCCCc1ccccc1OC(=O)CC.
What is the InChIKey of (2-hexylphenyl) propanoate?
The InChIKey is ABVSEYOXVQNEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-5-6-7-10-13-11-8-9-12-14(13)17-15(16)4-2/h8-9,11-12H,3-7,10H2,1-2H3.
What are the key properties of (2-hexylphenyl) propanoate?
(2-hexylphenyl) propanoate has a molecular weight of 234.34 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexylphenyl) propanoate is sourced from PubChem (CID 173224312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).