2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride

C20H29ClO2 — CID 153389904

IUPAC2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride
SMILESCC(C)c1cc(COC2CCCC2)cc(C(C)C)c1CC(=O)Cl
InChIInChI=1S/C20H29ClO2/c1-13(2)17-9-15(12-23-16-7-5-6-8-16)10-18(14(3)4)19(17)11-20(21)22/h9-10,13-14,16H,5-8,11-12H2,1-4H3
InChIKeyDGBHTTGTIAPMPN-UHFFFAOYSA-N
MW336.90 g/mol
LogP5.70
Rot. Bonds7

About 2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride

2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride (PubChem CID 153389904) has the molecular formula C20H29ClO2 and a molecular weight of 336.90 g/mol. Its IUPAC name is 2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride.

Molecular Properties

Compound Name2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride
PubChem CID153389904
Molecular FormulaC20H29ClO2
Molecular Weight336.90 g/mol
Exact Mass336.19
IUPAC Name2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride
SMILESCC(C)c1cc(COC2CCCC2)cc(C(C)C)c1CC(=O)Cl
InChIInChI=1S/C20H29ClO2/c1-13(2)17-9-15(12-23-16-7-5-6-8-16)10-18(14(3)4)19(17)11-20(21)22/h9-10,13-14,16H,5-8,11-12H2,1-4H3
InChIKeyDGBHTTGTIAPMPN-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.90
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride?
The IUPAC name of 2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride (CID 153389904) is 2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride.
What is the SMILES notation for 2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride?
The canonical SMILES for 2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride is CC(C)c1cc(COC2CCCC2)cc(C(C)C)c1CC(=O)Cl.
What is the InChIKey of 2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride?
The InChIKey is DGBHTTGTIAPMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO2/c1-13(2)17-9-15(12-23-16-7-5-6-8-16)10-18(14(3)4)19(17)11-20(21)22/h9-10,13-14,16H,5-8,11-12H2,1-4H3.
What are the key properties of 2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride?
2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride has a molecular weight of 336.90 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetyl chloride is sourced from PubChem (CID 153389904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).