(E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate

C10H13O- — CID 138968820

IUPAC(E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate
SMILESCC(C)(C)C1=C/C(=C/[O-])C=C1
InChIInChI=1S/C10H14O/c1-10(2,3)9-5-4-8(6-9)7-11/h4-7,11H,1-3H3/p-1/b8-7+
InChIKeyJFRZFGHTYHPPRH-BQYQJAHWSA-M
MW149.21 g/mol
LogP1.77
Rot. Bonds

About (E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate

(E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate (PubChem CID 138968820) has the molecular formula C10H13O- and a molecular weight of 149.21 g/mol. Its IUPAC name is (E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate.

Molecular Properties

Compound Name(E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate
PubChem CID138968820
Molecular FormulaC10H13O-
Molecular Weight149.21 g/mol
Exact Mass149.10
IUPAC Name(E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate
SMILESCC(C)(C)C1=C/C(=C/[O-])C=C1
InChIInChI=1S/C10H14O/c1-10(2,3)9-5-4-8(6-9)7-11/h4-7,11H,1-3H3/p-1/b8-7+
InChIKeyJFRZFGHTYHPPRH-BQYQJAHWSA-M
XLogP1.77
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate?
The IUPAC name of (E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate (CID 138968820) is (E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate.
What is the SMILES notation for (E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate?
The canonical SMILES for (E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate is CC(C)(C)C1=C/C(=C/[O-])C=C1.
What is the InChIKey of (E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate?
The InChIKey is JFRZFGHTYHPPRH-BQYQJAHWSA-M. The full InChI is InChI=1S/C10H14O/c1-10(2,3)9-5-4-8(6-9)7-11/h4-7,11H,1-3H3/p-1/b8-7+.
What are the key properties of (E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate?
(E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate has a molecular weight of 149.21 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methanolate is sourced from PubChem (CID 138968820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).