propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate

C14H21ClO4 — CID 57016590

IUPACpropan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate
SMILESCOC1=CC(=O)CC(CCCCl)(C(=O)OC(C)C)C1
InChIInChI=1S/C14H21ClO4/c1-10(2)19-13(17)14(5-4-6-15)8-11(16)7-12(9-14)18-3/h7,10H,4-6,8-9H2,1-3H3
InChIKeyLFUASOMXRDVDTI-UHFFFAOYSA-N
MW288.77 g/mol
LogP2.84
Rot. Bonds6

About propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate

propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate (PubChem CID 57016590) has the molecular formula C14H21ClO4 and a molecular weight of 288.77 g/mol. Its IUPAC name is propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate
PubChem CID57016590
Molecular FormulaC14H21ClO4
Molecular Weight288.77 g/mol
Exact Mass288.11
IUPAC Namepropan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate
SMILESCOC1=CC(=O)CC(CCCCl)(C(=O)OC(C)C)C1
InChIInChI=1S/C14H21ClO4/c1-10(2)19-13(17)14(5-4-6-15)8-11(16)7-12(9-14)18-3/h7,10H,4-6,8-9H2,1-3H3
InChIKeyLFUASOMXRDVDTI-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate (CID 57016590) is propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate is COC1=CC(=O)CC(CCCCl)(C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is LFUASOMXRDVDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO4/c1-10(2)19-13(17)14(5-4-6-15)8-11(16)7-12(9-14)18-3/h7,10H,4-6,8-9H2,1-3H3.
What are the key properties of propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate?
propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 288.77 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 57016590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).