2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione

C14H12O3 — CID 92532873

IUPAC2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione
SMILESC/C=C\[C@H](O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O3/c1-2-5-12(15)11-8-13(16)9-6-3-4-7-10(9)14(11)17/h2-8,12,15H,1H3/b5-2-/t12-/m0/s1
InChIKeyZPAOUSLIGLNAHF-PZBKNZOISA-N
MW228.25 g/mol
LogP1.93
Rot. Bonds2

About 2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione

2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione (PubChem CID 92532873) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione
PubChem CID92532873
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione
SMILESC/C=C\[C@H](O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O3/c1-2-5-12(15)11-8-13(16)9-6-3-4-7-10(9)14(11)17/h2-8,12,15H,1H3/b5-2-/t12-/m0/s1
InChIKeyZPAOUSLIGLNAHF-PZBKNZOISA-N
XLogP1.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-prop-1-enyl]naphthalene-1,4-dione
CID 139241161
2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione
CID 14831726
2-(dimethoxymethyl)naphthalene-1,4-dione
CID 139943510
2-(1,4-dioxonaphthalen-2-yl)butanal
CID 88613020
2-methylnaphthalene-1,4-dione
CID 102070817
N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71480163
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751
2-chloronaphthalene-1,4-dione
CID 12503870
dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate
CID 138982383
2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione
CID 130412008
azane;1,4-dioxonaphthalene-2-sulfonic acid
CID 131881245
(1,4-dioxonaphthalen-2-yl) formate
CID 175556159

Frequently Asked Questions

What is the IUPAC name of 2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione (CID 92532873) is 2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione is C/C=C\[C@H](O)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione?
The InChIKey is ZPAOUSLIGLNAHF-PZBKNZOISA-N. The full InChI is InChI=1S/C14H12O3/c1-2-5-12(15)11-8-13(16)9-6-3-4-7-10(9)14(11)17/h2-8,12,15H,1H3/b5-2-/t12-/m0/s1.
What are the key properties of 2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione?
2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione has a molecular weight of 228.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 92532873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).