[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate

C13H22O4 — CID 101441101

IUPAC[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate
SMILESC=CCCC[C@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-5-6-7-8-11(16-10(2)14)12-9-15-13(3,4)17-12/h5,11-12H,1,6-9H2,2-4H3/t11-,12+/m0/s1
InChIKeyCWZMLVDCANYWKI-NWDGAFQWSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds6

About [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate

[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate (PubChem CID 101441101) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate
PubChem CID101441101
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate
SMILESC=CCCC[C@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-5-6-7-8-11(16-10(2)14)12-9-15-13(3,4)17-12/h5,11-12H,1,6-9H2,2-4H3/t11-,12+/m0/s1
InChIKeyCWZMLVDCANYWKI-NWDGAFQWSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
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 [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate 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

[(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate
CID 163410452
[(2R,3S,5R)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate
CID 168266627
4(5-Hexenyl)-2,2-dimethyl-1,3-dioxolane
CID 11458097
[(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
CID 56964933
Acetic acid 2-(6-allyl-3-methoxymethoxy-tetrahydro-pyran-2-yl)-1-methyl-ethyl ester
CID 53305212
Methyl 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 85667171
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate
CID 101441099
[(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830803
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
CID 134831053
[(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate
CID 134839712
[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 134857150

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate?
The IUPAC name of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate (CID 101441101) is [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate.
What is the SMILES notation for [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate?
The canonical SMILES for [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate is C=CCCC[C@H](OC(C)=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate?
The InChIKey is CWZMLVDCANYWKI-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-7-8-11(16-10(2)14)12-9-15-13(3,4)17-12/h5,11-12H,1,6-9H2,2-4H3/t11-,12+/m0/s1.
What are the key properties of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate?
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate is sourced from PubChem (CID 101441101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).