2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid

C14H22O4 — CID 134981037

IUPAC2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid
SMILESCC1=C[C@H](CCC2OCCCO2)C[C@H]1CC(=O)O
InChIInChI=1S/C14H22O4/c1-10-7-11(8-12(10)9-13(15)16)3-4-14-17-5-2-6-18-14/h7,11-12,14H,2-6,8-9H2,1H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyVDCYZXVTVIDJAJ-RYUDHWBXSA-N
MW254.33 g/mol
LogP2.59
Rot. Bonds5

About 2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid

2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid (PubChem CID 134981037) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid
PubChem CID134981037
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid
SMILESCC1=C[C@H](CCC2OCCCO2)C[C@H]1CC(=O)O
InChIInChI=1S/C14H22O4/c1-10-7-11(8-12(10)9-13(15)16)3-4-14-17-5-2-6-18-14/h7,11-12,14H,2-6,8-9H2,1H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyVDCYZXVTVIDJAJ-RYUDHWBXSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid (CID 134981037) is 2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid is CC1=C[C@H](CCC2OCCCO2)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid?
The InChIKey is VDCYZXVTVIDJAJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22O4/c1-10-7-11(8-12(10)9-13(15)16)3-4-14-17-5-2-6-18-14/h7,11-12,14H,2-6,8-9H2,1H3,(H,15,16)/t11-,12-/m0/s1.
What are the key properties of 2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid?
2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-4-[2-(1,3-dioxan-2-yl)ethyl]-2-methylcyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 134981037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).