3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid

C16H18O4 — CID 70018832

IUPAC3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(CC)(OC1=CC=CC1)OC1=CC=CC1
InChIInChI=1S/C16H18O4/c1-3-16(12(2)15(17)18,19-13-8-4-5-9-13)20-14-10-6-7-11-14/h4-8,10H,2-3,9,11H2,1H3,(H,17,18)
InChIKeyVJFMBLHIIKGIMI-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.45
Rot. Bonds7

About 3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid

3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid (PubChem CID 70018832) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid.

Molecular Properties

Compound Name3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid
PubChem CID70018832
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(CC)(OC1=CC=CC1)OC1=CC=CC1
InChIInChI=1S/C16H18O4/c1-3-16(12(2)15(17)18,19-13-8-4-5-9-13)20-14-10-6-7-11-14/h4-8,10H,2-3,9,11H2,1H3,(H,17,18)
InChIKeyVJFMBLHIIKGIMI-UHFFFAOYSA-N
XLogP3.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid?
The IUPAC name of 3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid (CID 70018832) is 3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid.
What is the SMILES notation for 3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid?
The canonical SMILES for 3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid is C=C(C(=O)O)C(CC)(OC1=CC=CC1)OC1=CC=CC1.
What is the InChIKey of 3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid?
The InChIKey is VJFMBLHIIKGIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-3-16(12(2)15(17)18,19-13-8-4-5-9-13)20-14-10-6-7-11-14/h4-8,10H,2-3,9,11H2,1H3,(H,17,18).
What are the key properties of 3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid?
3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylidenepentanoic acid is sourced from PubChem (CID 70018832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).