(2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid

C7H10O3 — CID 97300294

IUPAC(2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid
SMILESC[C@@H]1OCC/C1=C\C(=O)O
InChIInChI=1S/C7H10O3/c1-5-6(2-3-10-5)4-7(8)9/h4-5H,2-3H2,1H3,(H,8,9)/b6-4+/t5-/m0/s1
InChIKeyKZCJEVDTJZUVFU-WHEKYOLUSA-N
MW142.15 g/mol
LogP0.81
Rot. Bonds1

About (2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid

(2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid (PubChem CID 97300294) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid
PubChem CID97300294
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid
SMILESC[C@@H]1OCC/C1=C\C(=O)O
InChIInChI=1S/C7H10O3/c1-5-6(2-3-10-5)4-7(8)9/h4-5H,2-3H2,1H3,(H,8,9)/b6-4+/t5-/m0/s1
InChIKeyKZCJEVDTJZUVFU-WHEKYOLUSA-N
XLogP0.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium
CID 169247703
(2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid
CID 12956886
2-(4-methylcyclohexylidene)acetic acid
CID 4169398
acetic acid;4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran
CID 21423152
N-(2-methyloxolan-3-ylidene)hydroxylamine
CID 2777229
(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid
CID 163590905
2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)
CID 59084013
2-(3,5-dimethylcyclohexylidene)acetic acid
CID 64753598
2-(4-methylcycloheptylidene)acetic acid
CID 77055377
(2E)-2-(4-methylcycloheptylidene)acetic acid
CID 65081122
(2E)-2-(3-methylcyclohexylidene)acetic acid
CID 12956868
[(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate
CID 6975459

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid?
The IUPAC name of (2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid (CID 97300294) is (2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid is C[C@@H]1OCC/C1=C\C(=O)O.
What is the InChIKey of (2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid?
The InChIKey is KZCJEVDTJZUVFU-WHEKYOLUSA-N. The full InChI is InChI=1S/C7H10O3/c1-5-6(2-3-10-5)4-7(8)9/h4-5H,2-3H2,1H3,(H,8,9)/b6-4+/t5-/m0/s1.
What are the key properties of (2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid?
(2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid has a molecular weight of 142.15 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid is sourced from PubChem (CID 97300294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).