2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid

C28H39ClO6 — CID 161033419

IUPAC2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)CCCC1C2CC3C(=O)OC1C3C2.O=C1OC2C(CCCl)C3CC1C2C3
InChIInChI=1S/C14H20O2.C10H13ClO2.C4H6O2/c1-8(2)4-3-5-10-9-6-11-12(7-9)14(15)16-13(10)11;11-2-1-6-5-3-7-8(4-5)10(12)13-9(6)7;1-3(2)4(5)6/h9-13H,1,3-7H2,2H3;5-9H,1-4H2;1H2,2H3,(H,5,6)
InChIKeyTZXVIPWZZYIAOH-UHFFFAOYSA-N
MW507.07 g/mol
LogP5.39
Rot. Bonds7

About 2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid

2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid (PubChem CID 161033419) has the molecular formula C28H39ClO6 and a molecular weight of 507.07 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid
PubChem CID161033419
Molecular FormulaC28H39ClO6
Molecular Weight507.07 g/mol
Exact Mass506.24
IUPAC Name2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)CCCC1C2CC3C(=O)OC1C3C2.O=C1OC2C(CCCl)C3CC1C2C3
InChIInChI=1S/C14H20O2.C10H13ClO2.C4H6O2/c1-8(2)4-3-5-10-9-6-11-12(7-9)14(15)16-13(10)11;11-2-1-6-5-3-7-8(4-5)10(12)13-9(6)7;1-3(2)4(5)6/h9-13H,1,3-7H2,2H3;5-9H,1-4H2;1H2,2H3,(H,5,6)
InChIKeyTZXVIPWZZYIAOH-UHFFFAOYSA-N
XLogP5.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid?
The IUPAC name of 2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid (CID 161033419) is 2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid?
The canonical SMILES for 2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)CCCC1C2CC3C(=O)OC1C3C2.O=C1OC2C(CCCl)C3CC1C2C3.
What is the InChIKey of 2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid?
The InChIKey is TZXVIPWZZYIAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C10H13ClO2.C4H6O2/c1-8(2)4-3-5-10-9-6-11-12(7-9)14(15)16-13(10)11;11-2-1-6-5-3-7-8(4-5)10(12)13-9(6)7;1-3(2)4(5)6/h9-13H,1,3-7H2,2H3;5-9H,1-4H2;1H2,2H3,(H,5,6).
What are the key properties of 2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid?
2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid has a molecular weight of 507.07 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid is sourced from PubChem (CID 161033419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).