methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate

C14H24O4 — CID 11010584

IUPACmethyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate
SMILESC=CC[C@]1(C(=O)OC)OC(C)(C)O[C@@H]1[C@@H](C)CC
InChIInChI=1S/C14H24O4/c1-7-9-14(12(15)16-6)11(10(3)8-2)17-13(4,5)18-14/h7,10-11H,1,8-9H2,2-6H3/t10-,11+,14-/m0/s1
InChIKeyRXICCXXGAHSRRD-WDMOLILDSA-N
MW256.34 g/mol
LogP2.67
Rot. Bonds5

About methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate (PubChem CID 11010584) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate
PubChem CID11010584
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namemethyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate
SMILESC=CC[C@]1(C(=O)OC)OC(C)(C)O[C@@H]1[C@@H](C)CC
InChIInChI=1S/C14H24O4/c1-7-9-14(12(15)16-6)11(10(3)8-2)17-13(4,5)18-14/h7,10-11H,1,8-9H2,2-6H3/t10-,11+,14-/m0/s1
InChIKeyRXICCXXGAHSRRD-WDMOLILDSA-N
XLogP2.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
Kgjkwslujdecns-vhskpijisa-
CID 11241311
Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate
CID 13899462
(3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59071264
Methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate
CID 70554501
(3aR,6S,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 158410271
(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 161144944
(3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 170400042
Ethyl 2-[2-(2-methylbut-3-enyl)-1,3-dioxolan-2-yl]acetate
CID 174432248
Ethane;methyl 6-pent-4-enoxy-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 178106604

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate (CID 11010584) is methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate is C=CC[C@]1(C(=O)OC)OC(C)(C)O[C@@H]1[C@@H](C)CC.
What is the InChIKey of methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate?
The InChIKey is RXICCXXGAHSRRD-WDMOLILDSA-N. The full InChI is InChI=1S/C14H24O4/c1-7-9-14(12(15)16-6)11(10(3)8-2)17-13(4,5)18-14/h7,10-11H,1,8-9H2,2-6H3/t10-,11+,14-/m0/s1.
What are the key properties of methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11010584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).