methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C14H22O4 — CID 123690548

IUPACmethyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC=CC(=CC)CC1OC(C)(C)OC1C(=O)OC
InChIInChI=1S/C14H22O4/c1-6-8-10(7-2)9-11-12(13(15)16-5)18-14(3,4)17-11/h6-8,11-12H,9H2,1-5H3
InChIKeyWKGPTKMPTJSNPH-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.59
Rot. Bonds4

About methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 123690548) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID123690548
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC=CC(=CC)CC1OC(C)(C)OC1C(=O)OC
InChIInChI=1S/C14H22O4/c1-6-8-10(7-2)9-11-12(13(15)16-5)18-14(3,4)17-11/h6-8,11-12H,9H2,1-5H3
InChIKeyWKGPTKMPTJSNPH-UHFFFAOYSA-N
XLogP2.59
TPSA44.76 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 ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 102212491
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 124672227
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
CID 11108411
Methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 123333370
Methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate
CID 123817133
3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione
CID 135159879
Methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate
CID 138700642
ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate
CID 144690797
Ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate
CID 144861857
methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate
CID 163699933

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 123690548) is methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CC=CC(=CC)CC1OC(C)(C)OC1C(=O)OC.
What is the InChIKey of methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is WKGPTKMPTJSNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-6-8-10(7-2)9-11-12(13(15)16-5)18-14(3,4)17-11/h6-8,11-12H,9H2,1-5H3.
What are the key properties of methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 123690548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).