(E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one

C14H14O2 — CID 166883346

IUPAC(E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cc2c(cc1O)CCC=C2
InChIInChI=1S/C14H14O2/c1-10(15)6-7-13-8-11-4-2-3-5-12(11)9-14(13)16/h2,4,6-9,16H,3,5H2,1H3/b7-6+
InChIKeyBCHMYEWRBQYCLO-VOTSOKGWSA-N
MW214.26 g/mol
LogP2.95
Rot. Bonds2

About (E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one

(E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one (PubChem CID 166883346) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one
PubChem CID166883346
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cc2c(cc1O)CCC=C2
InChIInChI=1S/C14H14O2/c1-10(15)6-7-13-8-11-4-2-3-5-12(11)9-14(13)16/h2,4,6-9,16H,3,5H2,1H3/b7-6+
InChIKeyBCHMYEWRBQYCLO-VOTSOKGWSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one (CID 166883346) is (E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one is CC(=O)/C=C/c1cc2c(cc1O)CCC=C2.
What is the InChIKey of (E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one?
The InChIKey is BCHMYEWRBQYCLO-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14O2/c1-10(15)6-7-13-8-11-4-2-3-5-12(11)9-14(13)16/h2,4,6-9,16H,3,5H2,1H3/b7-6+.
What are the key properties of (E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one?
(E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one has a molecular weight of 214.26 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-hydroxy-5,6-dihydronaphthalen-2-yl)but-3-en-2-one is sourced from PubChem (CID 166883346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).