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

C12H20O4 — CID 101441099

IUPAC[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate
SMILESC=CCC[C@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-5-6-7-10(15-9(2)13)11-8-14-12(3,4)16-11/h5,10-11H,1,6-8H2,2-4H3/t10-,11+/m0/s1
InChIKeyWIYSKCJRWPBEGO-WDEREUQCSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

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

[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate (PubChem CID 101441099) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate
PubChem CID101441099
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate
SMILESC=CCC[C@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-5-6-7-10(15-9(2)13)11-8-14-12(3,4)16-11/h5,10-11H,1,6-8H2,2-4H3/t10-,11+/m0/s1
InChIKeyWIYSKCJRWPBEGO-WDEREUQCSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate
CID 13212861
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
CID 11183727
Ethyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
CID 14545747
Ethyl 9,9-ethylenedioxy-4-decenoate
CID 85563388
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate
CID 101441101
[(2R)-2-acetyloxy-2-[(2R,3S,4R)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethyl] acetate
CID 101999616
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethyl] acetate
CID 101999617
[(2R,3S,4S)-3,4-diacetyloxyhept-6-en-2-yl] acetate
CID 102144560
[(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate
CID 102144562
[(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
[(2R)-2-acetyloxy-2-[(2R,3S,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethyl] acetate
CID 134936568

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate?
The IUPAC name of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate (CID 101441099) is [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate.
What is the SMILES notation for [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate?
The canonical SMILES for [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate is C=CCC[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]pent-4-enyl] acetate?
The InChIKey is WIYSKCJRWPBEGO-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-6-7-10(15-9(2)13)11-8-14-12(3,4)16-11/h5,10-11H,1,6-8H2,2-4H3/t10-,11+/m0/s1.
What are the key properties of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate?
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 5 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]pent-4-enyl] acetate is sourced from PubChem (CID 101441099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).