2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid

C18H20O5 — CID 87678022

IUPAC2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid
SMILESC=C(c1ccccc1)C1COC2(CCC(=CC(=O)O)CC2)OO1
InChIInChI=1S/C18H20O5/c1-13(15-5-3-2-4-6-15)16-12-21-18(23-22-16)9-7-14(8-10-18)11-17(19)20/h2-6,11,16H,1,7-10,12H2,(H,19,20)/b14-11-
InChIKeyMPVCNRBJUHYZGZ-KAMYIIQDSA-N
MW316.35 g/mol
LogP3.33
Rot. Bonds3

About 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid

2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid (PubChem CID 87678022) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid.

Molecular Properties

Compound Name2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid
PubChem CID87678022
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid
SMILESC=C(c1ccccc1)C1COC2(CCC(=CC(=O)O)CC2)OO1
InChIInChI=1S/C18H20O5/c1-13(15-5-3-2-4-6-15)16-12-21-18(23-22-16)9-7-14(8-10-18)11-17(19)20/h2-6,11,16H,1,7-10,12H2,(H,19,20)/b14-11-
InChIKeyMPVCNRBJUHYZGZ-KAMYIIQDSA-N
XLogP3.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(4-Fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 14784680
Ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
CID 11566626
Ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
CID 11583015
Ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
CID 11589968
Ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
CID 11624345
Ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
CID 11675147
3-(1-Phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane
CID 14784677
Ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
CID 23658341
Ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
CID 23658343
Ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
CID 23658387
1-Phenyl-4-(1,2,5-trioxaspiro[5.5]undecan-3-yl)pent-4-en-1-ol
CID 44343286
3-(1-Phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-one
CID 44361238

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid?
The IUPAC name of 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid (CID 87678022) is 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid.
What is the SMILES notation for 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid?
The canonical SMILES for 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid is C=C(c1ccccc1)C1COC2(CCC(=CC(=O)O)CC2)OO1.
What is the InChIKey of 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid?
The InChIKey is MPVCNRBJUHYZGZ-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H20O5/c1-13(15-5-3-2-4-6-15)16-12-21-18(23-22-16)9-7-14(8-10-18)11-17(19)20/h2-6,11,16H,1,7-10,12H2,(H,19,20)/b14-11-.
What are the key properties of 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid?
2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid has a molecular weight of 316.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid is sourced from PubChem (CID 87678022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).