(E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol

C11H20O3 — CID 14609410

IUPAC(E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
SMILESCCC1(CC)OC[C@H](C/C=C/CO)O1
InChIInChI=1S/C11H20O3/c1-3-11(4-2)13-9-10(14-11)7-5-6-8-12/h5-6,10,12H,3-4,7-9H2,1-2H3/b6-5+/t10-/m0/s1
InChIKeyMHVXUCLISFQMNA-PORFMDCZSA-N
MW200.28 g/mol
LogP1.86
Rot. Bonds5

About (E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol

(E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol (PubChem CID 14609410) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
PubChem CID14609410
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
SMILESCCC1(CC)OC[C@H](C/C=C/CO)O1
InChIInChI=1S/C11H20O3/c1-3-11(4-2)13-9-10(14-11)7-5-6-8-12/h5-6,10,12H,3-4,7-9H2,1-2H3/b6-5+/t10-/m0/s1
InChIKeyMHVXUCLISFQMNA-PORFMDCZSA-N
XLogP1.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(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
(E)-5-[(4S,5S)-5-[(E)-5-hydroxypent-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 5467361
(Z)-4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-ol
CID 5469853
(E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 22959671
(3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10630978
(5E)-3,3-diethoxynona-1,5-dien-4-ol
CID 10704552
(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraen-1-ol
CID 11390722
(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11819301
(Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol
CID 11821409
(E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-en-1-ol
CID 12164130

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The IUPAC name of (E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol (CID 14609410) is (E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The canonical SMILES for (E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol is CCC1(CC)OC[C@H](C/C=C/CO)O1.
What is the InChIKey of (E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The InChIKey is MHVXUCLISFQMNA-PORFMDCZSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-11(4-2)13-9-10(14-11)7-5-6-8-12/h5-6,10,12H,3-4,7-9H2,1-2H3/b6-5+/t10-/m0/s1.
What are the key properties of (E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
(E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol has a molecular weight of 200.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol is sourced from PubChem (CID 14609410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).