(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C10H16O4 — CID 11412982

IUPAC(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC=CCC[C@@H]1OC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C10H16O4/c1-4-5-6-7-8(9(11)12)14-10(2,3)13-7/h4,7-8H,1,5-6H2,2-3H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyAPEJPCPUUKSBFB-YUMQZZPRSA-N
MW200.23 g/mol
LogP1.56
Rot. Bonds4

About (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 11412982) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID11412982
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC=CCC[C@@H]1OC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C10H16O4/c1-4-5-6-7-8(9(11)12)14-10(2,3)13-7/h4,7-8H,1,5-6H2,2-3H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyAPEJPCPUUKSBFB-YUMQZZPRSA-N
XLogP1.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.56
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

(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic Acid
CID 11458116
Ethyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
CID 14545747
2-(2-But-3-enyl-1,3-dioxolan-2-yl)acetic acid
CID 14545748
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 124672227
(4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 164675661
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid
CID 11414652
ethyl (3R)-2,3-dihydroxyhept-6-enoate
CID 87766158
(5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid
CID 89190540
2,2-Diethoxyoct-7-enoic acid
CID 123763647
(2R,3R)-2-ethenyl-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 169893267

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 11412982) is (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is C=CCC[C@@H]1OC(C)(C)O[C@@H]1C(=O)O.
What is the InChIKey of (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is APEJPCPUUKSBFB-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-5-6-7-8(9(11)12)14-10(2,3)13-7/h4,7-8H,1,5-6H2,2-3H3,(H,11,12)/t7-,8-/m0/s1.
What are the key properties of (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 11412982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).