2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate

C20H30O4 — CID 565135

IUPAC2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESCC1=CCC(C(C)COC(=O)C23CCC(C)(OC2=O)C3(C)C)CC1
InChIInChI=1S/C20H30O4/c1-13-6-8-15(9-7-13)14(2)12-23-16(21)20-11-10-19(5,18(20,3)4)24-17(20)22/h6,14-15H,7-12H2,1-5H3
InChIKeyGMWJHPIPNAGJEJ-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.03
Rot. Bonds4

About 2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate

2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate (PubChem CID 565135) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
PubChem CID565135
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESCC1=CCC(C(C)COC(=O)C23CCC(C)(OC2=O)C3(C)C)CC1
InChIInChI=1S/C20H30O4/c1-13-6-8-15(9-7-13)14(2)12-23-16(21)20-11-10-19(5,18(20,3)4)24-17(20)22/h6,14-15H,7-12H2,1-5H3
InChIKeyGMWJHPIPNAGJEJ-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate with MolForge

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Related Compounds

(1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 101456227
(1S,4S,6R,7R)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 101456228
ethyl (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841528
dimethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 134942099
(4R)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 134963767
diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate
CID 135009911
diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 139115708
1-(1,8,8-Trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301415
2-(3-Oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301418
(3-Oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301429
(1,8,8-Trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301436
(1,8,8-Trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301437

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate (CID 565135) is 2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate is CC1=CCC(C(C)COC(=O)C23CCC(C)(OC2=O)C3(C)C)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The InChIKey is GMWJHPIPNAGJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-6-8-15(9-7-13)14(2)12-23-16(21)20-11-10-19(5,18(20,3)4)24-17(20)22/h6,14-15H,7-12H2,1-5H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propyl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate is sourced from PubChem (CID 565135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).