[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate

C14H18O4 — CID 144509449

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate
SMILESCC1=CCC(C(=O)O[C@H]2C(=O)OCC2(C)C)=CC1
InChIInChI=1S/C14H18O4/c1-9-4-6-10(7-5-9)12(15)18-11-13(16)17-8-14(11,2)3/h4,7,11H,5-6,8H2,1-3H3/t11-/m0/s1
InChIKeyFGVFNZLQKTWNHO-NSHDSACASA-N
MW250.29 g/mol
LogP2.15
Rot. Bonds2

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate (PubChem CID 144509449) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate
PubChem CID144509449
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate
SMILESCC1=CCC(C(=O)O[C@H]2C(=O)OCC2(C)C)=CC1
InChIInChI=1S/C14H18O4/c1-9-4-6-10(7-5-9)12(15)18-11-13(16)17-8-14(11,2)3/h4,7,11H,5-6,8H2,1-3H3/t11-/m0/s1
InChIKeyFGVFNZLQKTWNHO-NSHDSACASA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate with MolForge

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Related Compounds

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate
CID 10935740
methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate
CID 102376970
(5R)-4,4,9-trimethyl-2,6-dioxaspiro[4.5]dec-9-ene-1,7-dione
CID 162418441
[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate
CID 101176682
(4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
CID 10621604
(4,4-Dimethyl-2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)pent-4-enoate
CID 68339286
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate
CID 101438683
(4-Methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate
CID 123219782
(4-Methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate
CID 123354191
(2-Oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate
CID 129076962
Ethane;(2-oxooxolan-3-yl) 2-ethyl-2,4-dimethylpent-3-enoate
CID 145529088
Diethyl 3,6-Dihydro-2H-pyran-2,5-dicarboxylate
CID 145927243

Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate (CID 144509449) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate is CC1=CCC(C(=O)O[C@H]2C(=O)OCC2(C)C)=CC1.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate?
The InChIKey is FGVFNZLQKTWNHO-NSHDSACASA-N. The full InChI is InChI=1S/C14H18O4/c1-9-4-6-10(7-5-9)12(15)18-11-13(16)17-8-14(11,2)3/h4,7,11H,5-6,8H2,1-3H3/t11-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 144509449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).