[(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C15H24O4 — CID 11254183

IUPAC[(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=CCC[C@@H]1OC(C)(C)O[C@@H]1C(=O)O[C@H](C)CC=C
InChIInChI=1S/C15H24O4/c1-6-8-10-12-13(19-15(4,5)18-12)14(16)17-11(3)9-7-2/h6-7,11-13H,1-2,8-10H2,3-5H3/t11-,12+,13+/m1/s1
InChIKeyAFCOMCQAVQQICP-AGIUHOORSA-N
MW268.35 g/mol
LogP2.98
Rot. Bonds7

About [(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

[(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 11254183) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is [(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name[(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID11254183
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name[(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=CCC[C@@H]1OC(C)(C)O[C@@H]1C(=O)O[C@H](C)CC=C
InChIInChI=1S/C15H24O4/c1-6-8-10-12-13(19-15(4,5)18-12)14(16)17-11(3)9-7-2/h6-7,11-13H,1-2,8-10H2,3-5H3/t11-,12+,13+/m1/s1
InChIKeyAFCOMCQAVQQICP-AGIUHOORSA-N
XLogP2.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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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
(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic Acid
CID 11458116
methyl (4S,5R)-4-allyl-5-((S)-sec-butyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11010584
Ethyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
CID 14545747
Methyl 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 85667171
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
(s)-1-(2,2-Dimethyl-1,3-dioxolan-4-yl)pent-4-en-1-one
CID 176452963
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
[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11359823
(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid
CID 11414652

Frequently Asked Questions

What is the IUPAC name of [(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of [(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 11254183) is [(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for [(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for [(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C=CCC[C@@H]1OC(C)(C)O[C@@H]1C(=O)O[C@H](C)CC=C.
What is the InChIKey of [(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is AFCOMCQAVQQICP-AGIUHOORSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-8-10-12-13(19-15(4,5)18-12)14(16)17-11(3)9-7-2/h6-7,11-13H,1-2,8-10H2,3-5H3/t11-,12+,13+/m1/s1.
What are the key properties of [(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
[(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11254183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).