1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one

C18H20O5 — CID 11220805

IUPAC1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one
SMILESCOc1ccc(OC)c2c(O)c(C(=O)CC=C(C)C)cc(O)c12
InChIInChI=1S/C18H20O5/c1-10(2)5-6-12(19)11-9-13(20)16-14(22-3)7-8-15(23-4)17(16)18(11)21/h5,7-9,20-21H,6H2,1-4H3
InChIKeyHXTLAJKPMZJHQT-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.81
Rot. Bonds5

About 1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one

1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one (PubChem CID 11220805) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one.

Molecular Properties

Compound Name1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one
PubChem CID11220805
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one
SMILESCOc1ccc(OC)c2c(O)c(C(=O)CC=C(C)C)cc(O)c12
InChIInChI=1S/C18H20O5/c1-10(2)5-6-12(19)11-9-13(20)16-14(22-3)7-8-15(23-4)17(16)18(11)21/h5,7-9,20-21H,6H2,1-4H3
InChIKeyHXTLAJKPMZJHQT-UHFFFAOYSA-N
XLogP3.81
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxy-4,5,8-trimethoxynaphthalen-2-yl)ethanone;methylperoxymethane
CID 174728392
3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal
CID 91299135
2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol
CID 91900127
[4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate
CID 141292091
5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol
CID 91900119
4,4-difluoro-1-(2-methoxyphenyl)but-3-en-1-one
CID 102156316
4-methoxy-3-(3-methylbut-2-enyl)phenol
CID 101027686
3-(4-fluoro-2-methoxyphenyl)-3-oxopropanal
CID 55262322
(2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one
CID 23110639
3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal
CID 98700584
3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal
CID 82470279
9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione
CID 23251757

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one?
The IUPAC name of 1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one (CID 11220805) is 1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one.
What is the SMILES notation for 1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one?
The canonical SMILES for 1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one is COc1ccc(OC)c2c(O)c(C(=O)CC=C(C)C)cc(O)c12.
What is the InChIKey of 1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one?
The InChIKey is HXTLAJKPMZJHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-10(2)5-6-12(19)11-9-13(20)16-14(22-3)7-8-15(23-4)17(16)18(11)21/h5,7-9,20-21H,6H2,1-4H3.
What are the key properties of 1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one?
1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one has a molecular weight of 316.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dihydroxy-5,8-dimethoxynaphthalen-2-yl)-4-methylpent-3-en-1-one is sourced from PubChem (CID 11220805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).