[(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate

C18H32O4 — CID 70643274

IUPAC[(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate
SMILESC=C[C@H](C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC(C)=O
InChIInChI=1S/C18H32O4/c1-6-8-9-10-11-12-16-17(22-18(4,5)21-16)13-15(7-2)20-14(3)19/h7,15-17H,2,6,8-13H2,1,3-5H3/t15-,16-,17-/m1/s1
InChIKeyUJLFWBODPBFNSB-BRWVUGGUSA-N
MW312.45 g/mol
LogP4.37
Rot. Bonds10

About [(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate

[(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate (PubChem CID 70643274) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is [(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate
PubChem CID70643274
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name[(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate
SMILESC=C[C@H](C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC(C)=O
InChIInChI=1S/C18H32O4/c1-6-8-9-10-11-12-16-17(22-18(4,5)21-16)13-15(7-2)20-14(3)19/h7,15-17H,2,6,8-13H2,1,3-5H3/t15-,16-,17-/m1/s1
InChIKeyUJLFWBODPBFNSB-BRWVUGGUSA-N
XLogP4.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.37
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 [(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate?
The IUPAC name of [(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate (CID 70643274) is [(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate?
The canonical SMILES for [(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate is C=C[C@H](C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC(C)=O.
What is the InChIKey of [(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate?
The InChIKey is UJLFWBODPBFNSB-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-8-9-10-11-12-16-17(22-18(4,5)21-16)13-15(7-2)20-14(3)19/h7,15-17H,2,6,8-13H2,1,3-5H3/t15-,16-,17-/m1/s1.
What are the key properties of [(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate?
[(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate has a molecular weight of 312.45 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate is sourced from PubChem (CID 70643274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).