dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate

C12H16O4 — CID 10632900

IUPACdimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CC(C)=CC1
InChIInChI=1S/C12H16O4/c1-8-4-6-9(7-5-8)10(11(13)15-2)12(14)16-3/h4-6,9-10H,7H2,1-3H3/t9-/m1/s1
InChIKeyPLDZDSIJHACJCK-SECBINFHSA-N
MW224.26 g/mol
LogP1.47
Rot. Bonds3

About dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate

dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate (PubChem CID 10632900) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate
PubChem CID10632900
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namedimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CC(C)=CC1
InChIInChI=1S/C12H16O4/c1-8-4-6-9(7-5-8)10(11(13)15-2)12(14)16-3/h4-6,9-10H,7H2,1-3H3/t9-/m1/s1
InChIKeyPLDZDSIJHACJCK-SECBINFHSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate (CID 10632900) is dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=CC(C)=CC1.
What is the InChIKey of dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate?
The InChIKey is PLDZDSIJHACJCK-SECBINFHSA-N. The full InChI is InChI=1S/C12H16O4/c1-8-4-6-9(7-5-8)10(11(13)15-2)12(14)16-3/h4-6,9-10H,7H2,1-3H3/t9-/m1/s1.
What are the key properties of dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate?
dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate has a molecular weight of 224.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate is sourced from PubChem (CID 10632900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).