ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate

C16H28O4 — CID 53247803

IUPACethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate
SMILESCCCCC/C=C\C[C@H]1OC(C)(C)O[C@@H]1C(=O)OCC
InChIInChI=1S/C16H28O4/c1-5-7-8-9-10-11-12-13-14(15(17)18-6-2)20-16(3,4)19-13/h10-11,13-14H,5-9,12H2,1-4H3/b11-10-/t13-,14+/m1/s1
InChIKeyXJVWZHKPSWRPNY-WQRZCLJYSA-N
MW284.40 g/mol
LogP3.60
Rot. Bonds8

About ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate

ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate (PubChem CID 53247803) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate
PubChem CID53247803
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate
SMILESCCCCC/C=C\C[C@H]1OC(C)(C)O[C@@H]1C(=O)OCC
InChIInChI=1S/C16H28O4/c1-5-7-8-9-10-11-12-13-14(15(17)18-6-2)20-16(3,4)19-13/h10-11,13-14H,5-9,12H2,1-4H3/b11-10-/t13-,14+/m1/s1
InChIKeyXJVWZHKPSWRPNY-WQRZCLJYSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-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

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 23624905
(S,5Z,8Z,11Z,14Z)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14-tetraenoate
CID 23625078
(R,5Z,8Z,11Z,14Z)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14-tetraenoate
CID 23625238
(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
dimethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
CID 101416561
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
(3aR,4R,7S,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830523
(3aR,4R,7R,10E,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830617
(3aR,4R,10E,11aR)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134840585
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 10922676

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate (CID 53247803) is ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate is CCCCC/C=C\C[C@H]1OC(C)(C)O[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate?
The InChIKey is XJVWZHKPSWRPNY-WQRZCLJYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-7-8-9-10-11-12-13-14(15(17)18-6-2)20-16(3,4)19-13/h10-11,13-14H,5-9,12H2,1-4H3/b11-10-/t13-,14+/m1/s1.
What are the key properties of ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate?
ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 53247803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).