2-(3,5-dihexylphenyl)acetate

C20H31O2- — CID 140700736

IUPAC2-(3,5-dihexylphenyl)acetate
SMILESCCCCCCc1cc(CCCCCC)cc(CC(=O)[O-])c1
InChIInChI=1S/C20H32O2/c1-3-5-7-9-11-17-13-18(12-10-8-6-4-2)15-19(14-17)16-20(21)22/h13-15H,3-12,16H2,1-2H3,(H,21,22)/p-1
InChIKeyZKRZLLWCJPYOCK-UHFFFAOYSA-M
MW303.47 g/mol
LogP4.22
Rot. Bonds12

About 2-(3,5-dihexylphenyl)acetate

2-(3,5-dihexylphenyl)acetate (PubChem CID 140700736) has the molecular formula C20H31O2- and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-(3,5-dihexylphenyl)acetate.

Molecular Properties

Compound Name2-(3,5-dihexylphenyl)acetate
PubChem CID140700736
Molecular FormulaC20H31O2-
Molecular Weight303.47 g/mol
Exact Mass303.23
IUPAC Name2-(3,5-dihexylphenyl)acetate
SMILESCCCCCCc1cc(CCCCCC)cc(CC(=O)[O-])c1
InChIInChI=1S/C20H32O2/c1-3-5-7-9-11-17-13-18(12-10-8-6-4-2)15-19(14-17)16-20(21)22/h13-15H,3-12,16H2,1-2H3,(H,21,22)/p-1
InChIKeyZKRZLLWCJPYOCK-UHFFFAOYSA-M
XLogP4.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(4-tridecylphenyl)acetate
CID 23717024
2-(3,5-dipentylphenyl)acetic acid
CID 78319081
sodium;methane;2-(3-pentylphenyl)acetate
CID 157213915
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
3,5-dihexylbenzoic acid
CID 141246135
hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium
CID 160907403
2,6-diethyl-4-pentylphenol
CID 66879488
2,4,6-triheptylphenol
CID 139692303
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
4-butyl-2,6-didodecylphenol
CID 66619638

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihexylphenyl)acetate?
The IUPAC name of 2-(3,5-dihexylphenyl)acetate (CID 140700736) is 2-(3,5-dihexylphenyl)acetate.
What is the SMILES notation for 2-(3,5-dihexylphenyl)acetate?
The canonical SMILES for 2-(3,5-dihexylphenyl)acetate is CCCCCCc1cc(CCCCCC)cc(CC(=O)[O-])c1.
What is the InChIKey of 2-(3,5-dihexylphenyl)acetate?
The InChIKey is ZKRZLLWCJPYOCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32O2/c1-3-5-7-9-11-17-13-18(12-10-8-6-4-2)15-19(14-17)16-20(21)22/h13-15H,3-12,16H2,1-2H3,(H,21,22)/p-1.
What are the key properties of 2-(3,5-dihexylphenyl)acetate?
2-(3,5-dihexylphenyl)acetate has a molecular weight of 303.47 g/mol, XLogP of 4.22, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihexylphenyl)acetate is sourced from PubChem (CID 140700736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).