2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione

C16H14O3 — CID 166949189

IUPAC2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione
SMILESC/C=C\C1=C(/C(O)=C\C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H14O3/c1-3-7-12-14(13(17)4-2)16(19)11-9-6-5-8-10(11)15(12)18/h3-9,17H,1-2H3/b7-3-,13-4+
InChIKeyRJYIISSNXDLKHI-UWNVVLRYSA-N
MW254.29 g/mol
LogP3.40
Rot. Bonds2

About 2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione

2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione (PubChem CID 166949189) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione
PubChem CID166949189
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione
SMILESC/C=C\C1=C(/C(O)=C\C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H14O3/c1-3-7-12-14(13(17)4-2)16(19)11-9-6-5-8-10(11)15(12)18/h3-9,17H,1-2H3/b7-3-,13-4+
InChIKeyRJYIISSNXDLKHI-UWNVVLRYSA-N
XLogP3.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione
CID 130412008
4-hydroxy-3-[(Z)-prop-1-enyl]naphthalene-1,2-dione
CID 21160878
2-[(E)-prop-1-enyl]naphthalene-1,4-dione
CID 139241161
2-(carboxymethyl)-3-oxo-1-[(Z)-prop-1-enyl]indene-4-carboxylic acid
CID 142152499
ethane;bis(fluoren-9-one);methanol
CID 162250310
anthracene-9,10-dione;phthalic acid
CID 158904853
1-oxo-3-propan-2-ylindene-2-carboxamide
CID 86254260
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
anthracene-9,10-dione;carbamic acid
CID 70556478
3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid
CID 68773837
phenanthrene-9,10-dione
CID 6763
lithium;anthracene-9,10-dione;hydride
CID 174683199

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione (CID 166949189) is 2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione is C/C=C\C1=C(/C(O)=C\C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione?
The InChIKey is RJYIISSNXDLKHI-UWNVVLRYSA-N. The full InChI is InChI=1S/C16H14O3/c1-3-7-12-14(13(17)4-2)16(19)11-9-6-5-8-10(11)15(12)18/h3-9,17H,1-2H3/b7-3-,13-4+.
What are the key properties of 2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione?
2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione has a molecular weight of 254.29 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-hydroxyprop-1-enyl]-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 166949189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).