(E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid

C15H12O3 — CID 88947361

IUPAC(E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid
SMILESCc1ccc2cc(/C=C/C(=O)O)ccc2c1C=O
InChIInChI=1S/C15H12O3/c1-10-2-5-12-8-11(4-7-15(17)18)3-6-13(12)14(10)9-16/h2-9H,1H3,(H,17,18)/b7-4+
InChIKeyBFVVMOOUJXCJKF-QPJJXVBHSA-N
MW240.26 g/mol
LogP3.06
Rot. Bonds3

About (E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid

(E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid (PubChem CID 88947361) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is (E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid
PubChem CID88947361
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name(E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid
SMILESCc1ccc2cc(/C=C/C(=O)O)ccc2c1C=O
InChIInChI=1S/C15H12O3/c1-10-2-5-12-8-11(4-7-15(17)18)3-6-13(12)14(10)9-16/h2-9H,1H3,(H,17,18)/b7-4+
InChIKeyBFVVMOOUJXCJKF-QPJJXVBHSA-N
XLogP3.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid
CID 155369741
(E)-3-(6-methylnaphthalen-2-yl)prop-2-enoic acid
CID 116866093
3-(7-fluorophenanthren-2-yl)prop-2-enoic acid
CID 54156492
6-fluoro-2-methylnaphthalene-1-carbaldehyde
CID 66572465
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
6-[(E)-2-carboxyethenyl]naphthalen-2-olate
CID 54710469
(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 134628484
(E)-3-[4-methyl-3-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 106331156
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid (CID 88947361) is (E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid is Cc1ccc2cc(/C=C/C(=O)O)ccc2c1C=O.
What is the InChIKey of (E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is BFVVMOOUJXCJKF-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H12O3/c1-10-2-5-12-8-11(4-7-15(17)18)3-6-13(12)14(10)9-16/h2-9H,1H3,(H,17,18)/b7-4+.
What are the key properties of (E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid?
(E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 88947361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).