2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid

C14H16O6S — CID 174454080

IUPAC2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid
SMILESC=CCc1c(C)c(O)c2ccccc2c1O.O=S(=O)(O)O
InChIInChI=1S/C14H14O2.H2O4S/c1-3-6-10-9(2)13(15)11-7-4-5-8-12(11)14(10)16;1-5(2,3)4/h3-5,7-8,15-16H,1,6H2,2H3;(H2,1,2,3,4)
InChIKeyJDZUSWFCCONYJC-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.64
Rot. Bonds2

About 2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid

2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid (PubChem CID 174454080) has the molecular formula C14H16O6S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid.

Molecular Properties

Compound Name2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid
PubChem CID174454080
Molecular FormulaC14H16O6S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid
SMILESC=CCc1c(C)c(O)c2ccccc2c1O.O=S(=O)(O)O
InChIInChI=1S/C14H14O2.H2O4S/c1-3-6-10-9(2)13(15)11-7-4-5-8-12(11)14(10)16;1-5(2,3)4/h3-5,7-8,15-16H,1,6H2,2H3;(H2,1,2,3,4)
InChIKeyJDZUSWFCCONYJC-UHFFFAOYSA-N
XLogP2.64
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(2E,6E,10E,14E)-3,7,11,15-tetramethylnonadeca-2,6,10,14,18-pentaenyl]naphthalene-1,4-diol
CID 163410132
3-bromo-4-methoxy-2-prop-2-enylnaphthalen-1-ol
CID 56955003
2-[(2E,6E,10E,14E,18E,22Z,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methylnaphthalene-1,4-diol
CID 175684261
2-methyl-3-[(2E,6E,10Z,14Z,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 134823864
2-methyl-3-[(2E,6Z,10Z,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 172914185
2-methyl-3-[(2Z,6Z,10Z,14E,18E,22E,26Z,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 156599551
formaldehyde;1-prop-2-enylnaphthalene;sulfuric acid
CID 70221186
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
2-(2-prop-2-enylphenyl)phenol;sulfuric acid
CID 67728772
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
CID 5189703
3-methoxy-1-prop-2-enylnaphthalen-2-ol
CID 130034062
dioxomanganese;3-methyl-2-prop-2-enylphenol
CID 175262810

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid?
The IUPAC name of 2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid (CID 174454080) is 2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid.
What is the SMILES notation for 2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid?
The canonical SMILES for 2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid is C=CCc1c(C)c(O)c2ccccc2c1O.O=S(=O)(O)O.
What is the InChIKey of 2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid?
The InChIKey is JDZUSWFCCONYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.H2O4S/c1-3-6-10-9(2)13(15)11-7-4-5-8-12(11)14(10)16;1-5(2,3)4/h3-5,7-8,15-16H,1,6H2,2H3;(H2,1,2,3,4).
What are the key properties of 2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid?
2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid has a molecular weight of 312.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-prop-2-enylnaphthalene-1,4-diol;sulfuric acid is sourced from PubChem (CID 174454080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).