(E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate

C8H5O- — CID 138976419

IUPAC(E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate
SMILESC#CC1=CC=C/C1=C\[O-]
InChIInChI=1S/C8H6O/c1-2-7-4-3-5-8(7)6-9/h1,3-6,9H/p-1/b8-6+
InChIKeyKDIURCBBZOXBTB-SOFGYWHQSA-M
MW117.13 g/mol
LogP0.36
Rot. Bonds

About (E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate

(E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate (PubChem CID 138976419) has the molecular formula C8H5O- and a molecular weight of 117.13 g/mol. Its IUPAC name is (E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate.

Molecular Properties

Compound Name(E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate
PubChem CID138976419
Molecular FormulaC8H5O-
Molecular Weight117.13 g/mol
Exact Mass117.03
IUPAC Name(E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate
SMILESC#CC1=CC=C/C1=C\[O-]
InChIInChI=1S/C8H6O/c1-2-7-4-3-5-8(7)6-9/h1,3-6,9H/p-1/b8-6+
InChIKeyKDIURCBBZOXBTB-SOFGYWHQSA-M
XLogP0.36
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.13
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate?
The IUPAC name of (E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate (CID 138976419) is (E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate.
What is the SMILES notation for (E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate?
The canonical SMILES for (E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate is C#CC1=CC=C/C1=C\[O-].
What is the InChIKey of (E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate?
The InChIKey is KDIURCBBZOXBTB-SOFGYWHQSA-M. The full InChI is InChI=1S/C8H6O/c1-2-7-4-3-5-8(7)6-9/h1,3-6,9H/p-1/b8-6+.
What are the key properties of (E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate?
(E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate has a molecular weight of 117.13 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(2-ethynylcyclopenta-2,4-dien-1-ylidene)methanolate is sourced from PubChem (CID 138976419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).