(E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid

C18H20O3 — CID 18979272

IUPAC(E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid
SMILESCOc1c(/C=C/CCCC(=O)O)c(C)cc2ccccc12
InChIInChI=1S/C18H20O3/c1-13-12-14-8-6-7-10-16(14)18(21-2)15(13)9-4-3-5-11-17(19)20/h4,6-10,12H,3,5,11H2,1-2H3,(H,19,20)/b9-4+
InChIKeyRDJIOFBRMOUMEK-RUDMXATFSA-N
MW284.36 g/mol
LogP4.42
Rot. Bonds6

About (E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid

(E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid (PubChem CID 18979272) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid
PubChem CID18979272
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid
SMILESCOc1c(/C=C/CCCC(=O)O)c(C)cc2ccccc12
InChIInChI=1S/C18H20O3/c1-13-12-14-8-6-7-10-16(14)18(21-2)15(13)9-4-3-5-11-17(19)20/h4,6-10,12H,3,5,11H2,1-2H3,(H,19,20)/b9-4+
InChIKeyRDJIOFBRMOUMEK-RUDMXATFSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid
CID 82293705
(Z)-7-(2-methylphenyl)hept-6-enoic acid
CID 175666421
4-(1-methoxynaphthalen-2-yl)-4-oxobutanoic acid
CID 19782206
(E)-6-(1-methylindol-3-yl)hex-5-enoic acid
CID 82293704
(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
CID 95453750
9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid
CID 139882504
6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid
CID 54337531
(E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid
CID 95466871
(E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid
CID 68853969
6-[3-(methoxymethoxy)phenyl]hex-5-enoic acid
CID 139922099
9-pent-1-enylanthracene
CID 173045692
4-anthracen-9-ylbut-3-enamide
CID 170798903

Frequently Asked Questions

What is the IUPAC name of (E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid?
The IUPAC name of (E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid (CID 18979272) is (E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid.
What is the SMILES notation for (E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid?
The canonical SMILES for (E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid is COc1c(/C=C/CCCC(=O)O)c(C)cc2ccccc12.
What is the InChIKey of (E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid?
The InChIKey is RDJIOFBRMOUMEK-RUDMXATFSA-N. The full InChI is InChI=1S/C18H20O3/c1-13-12-14-8-6-7-10-16(14)18(21-2)15(13)9-4-3-5-11-17(19)20/h4,6-10,12H,3,5,11H2,1-2H3,(H,19,20)/b9-4+.
What are the key properties of (E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid?
(E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid has a molecular weight of 284.36 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid is sourced from PubChem (CID 18979272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).