(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid

C18H20O3 — CID 107890419

IUPAC(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
SMILESCCCC(C)Oc1ccc2ccccc2c1/C=C/C(=O)O
InChIInChI=1S/C18H20O3/c1-3-6-13(2)21-17-11-9-14-7-4-5-8-15(14)16(17)10-12-18(19)20/h4-5,7-13H,3,6H2,1-2H3,(H,19,20)/b12-10+
InChIKeyZFNPARKIOVXXJU-ZRDIBKRKSA-N
MW284.36 g/mol
LogP4.51
Rot. Bonds6

About (E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid

(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid (PubChem CID 107890419) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
PubChem CID107890419
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
SMILESCCCC(C)Oc1ccc2ccccc2c1/C=C/C(=O)O
InChIInChI=1S/C18H20O3/c1-3-6-13(2)21-17-11-9-14-7-4-5-8-15(14)16(17)10-12-18(19)20/h4-5,7-13H,3,6H2,1-2H3,(H,19,20)/b12-10+
InChIKeyZFNPARKIOVXXJU-ZRDIBKRKSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-carboxyethenyl)naphthalen-2-yl]oxypropanoic acid
CID 76914309
methyl (E)-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoate
CID 10635746
(E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid
CID 107890412
3-[2-(2-naphthalen-2-yloxyethoxy)naphthalen-1-yl]prop-2-enoic acid
CID 20993650
(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid
CID 67681158
(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 107890438
(E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid
CID 82161137
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689
3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 169482467
3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid
CID 20990772
1-(1-pentan-2-yloxynaphthalen-2-yl)ethanol
CID 107892203
3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid
CID 54188307

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid (CID 107890419) is (E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid is CCCC(C)Oc1ccc2ccccc2c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid?
The InChIKey is ZFNPARKIOVXXJU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-6-13(2)21-17-11-9-14-7-4-5-8-15(14)16(17)10-12-18(19)20/h4-5,7-13H,3,6H2,1-2H3,(H,19,20)/b12-10+.
What are the key properties of (E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid?
(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid has a molecular weight of 284.36 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid is sourced from PubChem (CID 107890419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).