methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate

C14H22O4 — CID 123817133

IUPACmethyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate
SMILESCC=CC(=C(C)C)C1OC(C)(C)OC1C(=O)OC
InChIInChI=1S/C14H22O4/c1-7-8-10(9(2)3)11-12(13(15)16-6)18-14(4,5)17-11/h7-8,11-12H,1-6H3
InChIKeyLHEUXXSXILUXBO-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.59
Rot. Bonds3

About methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate

methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate (PubChem CID 123817133) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate
PubChem CID123817133
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate
SMILESCC=CC(=C(C)C)C1OC(C)(C)OC1C(=O)OC
InChIInChI=1S/C14H22O4/c1-7-8-10(9(2)3)11-12(13(15)16-6)18-14(4,5)17-11/h7-8,11-12H,1-6H3
InChIKeyLHEUXXSXILUXBO-UHFFFAOYSA-N
XLogP2.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(3As,7ar)-2,2-dimethyl-7ah-benzo[1,3]dioxole-3a-carboxylic acid methyl ester
CID 10584559
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
[2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 11233167
methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 12996486
methyl (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 101778683
methyl (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-2-carboxylate
CID 101952795
(3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 162410593
methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 25228156
methyl (4R,5S)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 25228277
methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 10512627
methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate
CID 11069154
Methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 58798894

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate (CID 123817133) is methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate is CC=CC(=C(C)C)C1OC(C)(C)OC1C(=O)OC.
What is the InChIKey of methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate?
The InChIKey is LHEUXXSXILUXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-8-10(9(2)3)11-12(13(15)16-6)18-14(4,5)17-11/h7-8,11-12H,1-6H3.
What are the key properties of methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate?
methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 123817133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).