(E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid

C18H20O4 — CID 10086171

IUPAC(E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid
SMILESCCCc1cccc2c(/C=C(\C)C(=O)O)cc(OC)c(O)c12
InChIInChI=1S/C18H20O4/c1-4-6-12-7-5-8-14-13(9-11(2)18(20)21)10-15(22-3)17(19)16(12)14/h5,7-10,19H,4,6H2,1-3H3,(H,20,21)/b11-9+
InChIKeyLZQPORMPGNLGRR-PKNBQFBNSA-N
MW300.35 g/mol
LogP3.99
Rot. Bonds5

About (E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid

(E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid (PubChem CID 10086171) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid
PubChem CID10086171
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid
SMILESCCCc1cccc2c(/C=C(\C)C(=O)O)cc(OC)c(O)c12
InChIInChI=1S/C18H20O4/c1-4-6-12-7-5-8-14-13(9-11(2)18(20)21)10-15(22-3)17(19)16(12)14/h5,7-10,19H,4,6H2,1-3H3,(H,20,21)/b11-9+
InChIKeyLZQPORMPGNLGRR-PKNBQFBNSA-N
XLogP3.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid
CID 10383765
ethyl (Z)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-methylprop-2-enoate
CID 10316348
ethane;2-methoxy-6-propylphenol
CID 142869062
(E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid
CID 10315932
(Z)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-phenylprop-2-enoic acid
CID 11741233
5-ethyl-4-hydroxy-3-(2-methoxyethoxy)naphthalene-1-carbaldehyde
CID 10016170
(E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid
CID 10518533
(E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid
CID 11778745
(E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873188
(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid
CID 116866139
(2-methoxy-6-propylphenyl) acetate
CID 170893292
(E)-3-(2-ethylphenyl)-2-methylprop-2-enoic acid
CID 19101070

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid (CID 10086171) is (E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid is CCCc1cccc2c(/C=C(\C)C(=O)O)cc(OC)c(O)c12.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid?
The InChIKey is LZQPORMPGNLGRR-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H20O4/c1-4-6-12-7-5-8-14-13(9-11(2)18(20)21)10-15(22-3)17(19)16(12)14/h5,7-10,19H,4,6H2,1-3H3,(H,20,21)/b11-9+.
What are the key properties of (E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid?
(E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 10086171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).