(E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid

C17H18O4 — CID 11778745

IUPAC(E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)c2cccc(CC)c2c1O
InChIInChI=1S/C17H18O4/c1-3-11-6-5-7-13-12(8-9-15(18)19)10-14(21-4-2)17(20)16(11)13/h5-10,20H,3-4H2,1-2H3,(H,18,19)/b9-8+
InChIKeyFCMSRKGTLRIWRE-CMDGGOBGSA-N
MW286.33 g/mol
LogP3.60
Rot. Bonds5

About (E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid

(E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid (PubChem CID 11778745) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid
PubChem CID11778745
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)c2cccc(CC)c2c1O
InChIInChI=1S/C17H18O4/c1-3-11-6-5-7-13-12(8-9-15(18)19)10-14(21-4-2)17(20)16(11)13/h5-10,20H,3-4H2,1-2H3,(H,18,19)/b9-8+
InChIKeyFCMSRKGTLRIWRE-CMDGGOBGSA-N
XLogP3.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.60
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

5-ethyl-4-hydroxy-3-(2-methoxyethoxy)naphthalene-1-carbaldehyde
CID 10016170
ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10338451
(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid
CID 76847871
ethyl (Z)-3-[5-ethyl-3-(2-methoxyethoxy)-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10385609
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
(E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid
CID 43366626
ethyl (Z)-3-[5-ethyl-4-(methoxymethoxy)-3-pentoxynaphthalen-1-yl]prop-2-enoate
CID 10250397
(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid
CID 46737624
3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 165355763
3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid
CID 118847483

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid (CID 11778745) is (E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid is CCOc1cc(/C=C/C(=O)O)c2cccc(CC)c2c1O.
What is the InChIKey of (E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid?
The InChIKey is FCMSRKGTLRIWRE-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18O4/c1-3-11-6-5-7-13-12(8-9-15(18)19)10-14(21-4-2)17(20)16(11)13/h5-10,20H,3-4H2,1-2H3,(H,18,19)/b9-8+.
What are the key properties of (E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid?
(E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid is sourced from PubChem (CID 11778745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).