(E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol

C14H24O3 — CID 24796888

IUPAC(E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
SMILESC=CCC[C@@H]1OC(C)(C)O[C@@H]1/C=C/C[C@H](C)O
InChIInChI=1S/C14H24O3/c1-5-6-9-12-13(10-7-8-11(2)15)17-14(3,4)16-12/h5,7,10-13,15H,1,6,8-9H2,2-4H3/b10-7+/t11-,12-,13+/m0/s1
InChIKeyOVIYPDRUMDENLC-PUJUQVOMSA-N
MW240.34 g/mol
LogP2.80
Rot. Bonds6

About (E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol

(E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol (PubChem CID 24796888) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
PubChem CID24796888
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
SMILESC=CCC[C@@H]1OC(C)(C)O[C@@H]1/C=C/C[C@H](C)O
InChIInChI=1S/C14H24O3/c1-5-6-9-12-13(10-7-8-11(2)15)17-14(3,4)16-12/h5,7,10-13,15H,1,6,8-9H2,2-4H3/b10-7+/t11-,12-,13+/m0/s1
InChIKeyOVIYPDRUMDENLC-PUJUQVOMSA-N
XLogP2.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol with MolForge

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Related Compounds

(3aS,4R,6aR)-2,2-dimethyl-2H,3aH,4H,6aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10953760
3,4-Dehydrobrevicomin
CID 536095
(2S,3S,4E)-4-[(E)-but-2-enylidene]-2-methoxy-2-methyloxolan-3-ol
CID 10081073
Trienylfuranol A
CID 132571658
(3aS,4R,5S,7aR)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10608081
(3aS,4R,5R,7aR)-2,2-Dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol
CID 10679109
(2R,3R)-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13297721
(1R,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene
CID 10986460
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 10997742
(S)-4,5-isopropylidene-2-pentenol
CID 11008188
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
CID 44238498
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 58805455

Frequently Asked Questions

What is the IUPAC name of (E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The IUPAC name of (E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol (CID 24796888) is (E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol.
What is the SMILES notation for (E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The canonical SMILES for (E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol is C=CCC[C@@H]1OC(C)(C)O[C@@H]1/C=C/C[C@H](C)O.
What is the InChIKey of (E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The InChIKey is OVIYPDRUMDENLC-PUJUQVOMSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-6-9-12-13(10-7-8-11(2)15)17-14(3,4)16-12/h5,7,10-13,15H,1,6,8-9H2,2-4H3/b10-7+/t11-,12-,13+/m0/s1.
What are the key properties of (E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
(E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol has a molecular weight of 240.34 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-5-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol is sourced from PubChem (CID 24796888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).