2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione

C14H14O3 — CID 71406272

IUPAC2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione
SMILESO=C1CCCCC(=O)C1=Cc1ccc(O)cc1
InChIInChI=1S/C14H14O3/c15-11-7-5-10(6-8-11)9-12-13(16)3-1-2-4-14(12)17/h5-9,15H,1-4H2
InChIKeyRFKARRDHJBUCQP-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.49
Rot. Bonds1

About 2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione

2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione (PubChem CID 71406272) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione.

Molecular Properties

Compound Name2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione
PubChem CID71406272
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione
SMILESO=C1CCCCC(=O)C1=Cc1ccc(O)cc1
InChIInChI=1S/C14H14O3/c15-11-7-5-10(6-8-11)9-12-13(16)3-1-2-4-14(12)17/h5-9,15H,1-4H2
InChIKeyRFKARRDHJBUCQP-UHFFFAOYSA-N
XLogP2.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione?
The IUPAC name of 2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione (CID 71406272) is 2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione.
What is the SMILES notation for 2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione?
The canonical SMILES for 2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione is O=C1CCCCC(=O)C1=Cc1ccc(O)cc1.
What is the InChIKey of 2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione?
The InChIKey is RFKARRDHJBUCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c15-11-7-5-10(6-8-11)9-12-13(16)3-1-2-4-14(12)17/h5-9,15H,1-4H2.
What are the key properties of 2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione?
2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione has a molecular weight of 230.26 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione is sourced from PubChem (CID 71406272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).