(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C8H12O4 — CID 11401027

IUPAC(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC=C[C@H]1OC(C)(C)O[C@H]1C(=O)O
InChIInChI=1S/C8H12O4/c1-4-5-6(7(9)10)12-8(2,3)11-5/h4-6H,1H2,2-3H3,(H,9,10)/t5-,6-/m1/s1
InChIKeyCBUWPZJLBKWKCP-PHDIDXHHSA-N
MW172.18 g/mol
LogP0.78
Rot. Bonds2

About (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 11401027) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID11401027
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC=C[C@H]1OC(C)(C)O[C@H]1C(=O)O
InChIInChI=1S/C8H12O4/c1-4-5-6(7(9)10)12-8(2,3)11-5/h4-6H,1H2,2-3H3,(H,9,10)/t5-,6-/m1/s1
InChIKeyCBUWPZJLBKWKCP-PHDIDXHHSA-N
XLogP0.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.78
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

Vlysfroiivaenj-rnfrbkrxsa-
CID 13846565
(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic Acid
CID 11458116
ethyl (2R,3R)-3-hydroxy-2-prop-2-enoxypent-4-enoate
CID 57723946
ethyl (2R,3S)-3-hydroxy-2-prop-2-enoxypent-4-enoate
CID 57723967
(4R)-4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 49837106
(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid
CID 102220969
methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134860171
(4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 164675661
2-Allyloxy-3-hydroxypent-4-enoic acid ethyl ester
CID 10465389
Methyl 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11745333
2,2-Dimethyl-5-vinyl-[1,3]dioxolane-4-carboxylic acid
CID 13550239
5-Ethenyl-1,3-dioxolane-4-carboxylic acid
CID 19013854

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 11401027) is (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is C=C[C@H]1OC(C)(C)O[C@H]1C(=O)O.
What is the InChIKey of (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is CBUWPZJLBKWKCP-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5-6(7(9)10)12-8(2,3)11-5/h4-6H,1H2,2-3H3,(H,9,10)/t5-,6-/m1/s1.
What are the key properties of (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 11401027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).