dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate

C14H22O4 — CID 11161130

IUPACdimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(CC=C=CC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H22O4/c1-13(2,3)9-7-8-10-14(4,11(15)17-5)12(16)18-6/h8-9H,10H2,1-6H3
InChIKeyNFVHKIFYVLUJAM-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.49
Rot. Bonds4

About dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate

dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate (PubChem CID 11161130) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate
PubChem CID11161130
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(CC=C=CC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H22O4/c1-13(2,3)9-7-8-10-14(4,11(15)17-5)12(16)18-6/h8-9H,10H2,1-6H3
InChIKeyNFVHKIFYVLUJAM-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.49
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-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate?
The IUPAC name of dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate (CID 11161130) is dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate is COC(=O)C(C)(CC=C=CC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate?
The InChIKey is NFVHKIFYVLUJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-13(2,3)9-7-8-10-14(4,11(15)17-5)12(16)18-6/h8-9H,10H2,1-6H3.
What are the key properties of dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate?
dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-methylpropanedioate is sourced from PubChem (CID 11161130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).