methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate

C14H20O3 — CID 134941338

IUPACmethyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)[C@]1(CC=C(C)C)C=CCC=C1OC
InChIInChI=1S/C14H20O3/c1-11(2)8-10-14(13(15)17-4)9-6-5-7-12(14)16-3/h6-9H,5,10H2,1-4H3/t14-/m0/s1
InChIKeyYIKKEUBFQPAVGS-AWEZNQCLSA-N
MW236.31 g/mol
LogP2.99
Rot. Bonds4

About methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate

methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate (PubChem CID 134941338) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate
PubChem CID134941338
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)[C@]1(CC=C(C)C)C=CCC=C1OC
InChIInChI=1S/C14H20O3/c1-11(2)8-10-14(13(15)17-4)9-6-5-7-12(14)16-3/h6-9H,5,10H2,1-4H3/t14-/m0/s1
InChIKeyYIKKEUBFQPAVGS-AWEZNQCLSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate (CID 134941338) is methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate is COC(=O)[C@]1(CC=C(C)C)C=CCC=C1OC.
What is the InChIKey of methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
The InChIKey is YIKKEUBFQPAVGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(2)8-10-14(13(15)17-4)9-6-5-7-12(14)16-3/h6-9H,5,10H2,1-4H3/t14-/m0/s1.
What are the key properties of methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate?
methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134941338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).