(5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C10H16O3 — CID 176937348

IUPAC(5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC/C=C(/C)[C@@H]1OC(C)(C)OC1C=O
InChIInChI=1S/C10H16O3/c1-5-7(2)9-8(6-11)12-10(3,4)13-9/h5-6,8-9H,1-4H3/b7-5-/t8?,9-/m0/s1
InChIKeyUGVZFHJHAZBGDB-PNIBFNIFSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds2

About (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 176937348) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID176937348
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC/C=C(/C)[C@@H]1OC(C)(C)OC1C=O
InChIInChI=1S/C10H16O3/c1-5-7(2)9-8(6-11)12-10(3,4)13-9/h5-6,8-9H,1-4H3/b7-5-/t8?,9-/m0/s1
InChIKeyUGVZFHJHAZBGDB-PNIBFNIFSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 12996486
(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 10922676
(3aS,6aS)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11147943
(3aR,6aR)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 13700994
3-Methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde
CID 20506986
(4R,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolane-4-carbaldehyde
CID 22849707
(5R)-5-ethenyl-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 58451170
5-Ethenyl-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 76789554
(4R,5R)-2,2-diethyl-5-vinyl-1,3-dioxolane-4-carbaldehyde
CID 86657946
1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one
CID 118012900
1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one
CID 121430252
(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,3-dioxolane-4-carbaldehyde
CID 122482748

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 176937348) is (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C/C=C(/C)[C@@H]1OC(C)(C)OC1C=O.
What is the InChIKey of (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is UGVZFHJHAZBGDB-PNIBFNIFSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-7(2)9-8(6-11)12-10(3,4)13-9/h5-6,8-9H,1-4H3/b7-5-/t8?,9-/m0/s1.
What are the key properties of (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 184.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 176937348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).