(2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid

C10H14O4 — CID 12652454

IUPAC(2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid
SMILESCC1(C)OC(=O)/C(=C\C(=O)O)C1(C)C
InChIInChI=1S/C10H14O4/c1-9(2)6(5-7(11)12)8(13)14-10(9,3)4/h5H,1-4H3,(H,11,12)/b6-5+
InChIKeyWQJURCLHELTNRB-AATRIKPKSA-N
MW198.22 g/mol
LogP1.36
Rot. Bonds1

About (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid

(2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid (PubChem CID 12652454) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid
PubChem CID12652454
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid
SMILESCC1(C)OC(=O)/C(=C\C(=O)O)C1(C)C
InChIInChI=1S/C10H14O4/c1-9(2)6(5-7(11)12)8(13)14-10(9,3)4/h5H,1-4H3,(H,11,12)/b6-5+
InChIKeyWQJURCLHELTNRB-AATRIKPKSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-Ditert-butyl-5-oxofuran-2-yl)acetic acid
CID 12277334
methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate
CID 5970601
(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-5-methylfuran-2(5H)-one
CID 139598355
methyl (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate
CID 5854061
methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate
CID 12508702
2,2-dimethyl-3-[(E)-(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
CID 20454502
(3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one
CID 21334710
2,2-Dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
CID 54239669
trans-(1R,3S)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
CID 57238296
3-(5,5-Dimethyl-2-oxooxolan-3-yl)-2-methylprop-2-enoic acid
CID 66772531
3-(2,2-Dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid
CID 66772562
3-(3,3-Dimethyl-5-oxooxolan-2-yl)-2-methylprop-2-enoic acid
CID 68821207

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid?
The IUPAC name of (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid (CID 12652454) is (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid.
What is the SMILES notation for (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid?
The canonical SMILES for (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid is CC1(C)OC(=O)/C(=C\C(=O)O)C1(C)C.
What is the InChIKey of (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid?
The InChIKey is WQJURCLHELTNRB-AATRIKPKSA-N. The full InChI is InChI=1S/C10H14O4/c1-9(2)6(5-7(11)12)8(13)14-10(9,3)4/h5H,1-4H3,(H,11,12)/b6-5+.
What are the key properties of (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid?
(2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid has a molecular weight of 198.22 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid is sourced from PubChem (CID 12652454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).