methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate

C13H18O4 — CID 163699933

IUPACmethyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1OC(C)O[C@@H]1C1=C(C)C=CCC1
InChIInChI=1S/C13H18O4/c1-8-6-4-5-7-10(8)11-12(13(14)15-3)17-9(2)16-11/h4,6,9,11-12H,5,7H2,1-3H3/t9?,11-,12?/m1/s1
InChIKeyKACUDYTXPIRAKG-CKBZRRDASA-N
MW238.28 g/mol
LogP1.96
Rot. Bonds2

About methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate

methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate (PubChem CID 163699933) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate
PubChem CID163699933
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1OC(C)O[C@@H]1C1=C(C)C=CCC1
InChIInChI=1S/C13H18O4/c1-8-6-4-5-7-10(8)11-12(13(14)15-3)17-9(2)16-11/h4,6,9,11-12H,5,7H2,1-3H3/t9?,11-,12?/m1/s1
InChIKeyKACUDYTXPIRAKG-CKBZRRDASA-N
XLogP1.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
CID 71813292
methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate
CID 71813624
Ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 123181972
Methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 123690548
Methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate
CID 123817133
ethyl 5-[(2Z,4Z,6E)-3-chloronona-2,4,6-trien-2-yl]-2-methyl-1,3-dioxolane-4-carboxylate
CID 137504475
Ethyl 2-(2-chloro-6-ethylcyclohepta-1,3,5-trien-1-yl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate
CID 137504590
methyl 2-methyl-5-[(3E,5Z)-3-methylnona-3,5-dien-7-yn-4-yl]-1,3-dioxolane-4-carboxylate
CID 137504621
Ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate
CID 144861857
ethyl (4S,5R)-5-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 173790152
methyl (4S,5R)-5-(2,4-dichlorocyclohexa-1,3-dien-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 173790166
[6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate
CID 10244999

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate (CID 163699933) is methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate is COC(=O)C1OC(C)O[C@@H]1C1=C(C)C=CCC1.
What is the InChIKey of methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate?
The InChIKey is KACUDYTXPIRAKG-CKBZRRDASA-N. The full InChI is InChI=1S/C13H18O4/c1-8-6-4-5-7-10(8)11-12(13(14)15-3)17-9(2)16-11/h4,6,9,11-12H,5,7H2,1-3H3/t9?,11-,12?/m1/s1.
What are the key properties of methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate?
methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 163699933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).