(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid

C12H12O3 — CID 163590905

IUPAC(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid
SMILESCc1ccc2c(c1)OCC/C2=C\C(=O)O
InChIInChI=1S/C12H12O3/c1-8-2-3-10-9(7-12(13)14)4-5-15-11(10)6-8/h2-3,6-7H,4-5H2,1H3,(H,13,14)/b9-7+
InChIKeyHBBGBBNQZHNBHS-VQHVLOKHSA-N
MW204.22 g/mol
LogP2.25
Rot. Bonds1

About (2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid

(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid (PubChem CID 163590905) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid
PubChem CID163590905
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid
SMILESCc1ccc2c(c1)OCC/C2=C\C(=O)O
InChIInChI=1S/C12H12O3/c1-8-2-3-10-9(7-12(13)14)4-5-15-11(10)6-8/h2-3,6-7H,4-5H2,1H3,(H,13,14)/b9-7+
InChIKeyHBBGBBNQZHNBHS-VQHVLOKHSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.25
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

(2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid
CID 82086109
2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid
CID 70360379
acetic acid;6-methyl-2,3-dihydro-1-benzofuran
CID 156753873
(2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid
CID 67763549
7-methyl-2,3-dihydrochromen-4-one;hydrochloride
CID 127263931
(2E,4E,6Z,8E)-8-chromen-4-ylidene-3,7-dimethylocta-2,4,6-trienoic acid;(2E,4E,6Z,8E)-8-(2,3-dihydrochromen-4-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;(2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methylchromen-4-ylidene)octa-2,4,6-trienoic acid;(2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-2,3-dihydrochromen-4-ylidene)octa-2,4,6-trienoic acid
CID 159585673
4,5,8-trimethyl-2,3-dihydro-1-benzoxepine
CID 145019322
(2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid
CID 75366647
(2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 84622246
2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid
CID 166610069
lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide
CID 159749553
5-methyl-2,3-dihydro-1-benzofuran
CID 12725190

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid?
The IUPAC name of (2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid (CID 163590905) is (2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid is Cc1ccc2c(c1)OCC/C2=C\C(=O)O.
What is the InChIKey of (2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid?
The InChIKey is HBBGBBNQZHNBHS-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H12O3/c1-8-2-3-10-9(7-12(13)14)4-5-15-11(10)6-8/h2-3,6-7H,4-5H2,1H3,(H,13,14)/b9-7+.
What are the key properties of (2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid?
(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid has a molecular weight of 204.22 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid is sourced from PubChem (CID 163590905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).