(2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid

C15H18O3 — CID 82086114

IUPAC(2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid
SMILESCCc1ccc2c(c1)/C(=C/C(=O)O)CC(C)(C)O2
InChIInChI=1S/C15H18O3/c1-4-10-5-6-13-12(7-10)11(8-14(16)17)9-15(2,3)18-13/h5-8H,4,9H2,1-3H3,(H,16,17)/b11-8+
InChIKeyBZIANDYKSJEZBK-DHZHZOJOSA-N
MW246.31 g/mol
LogP3.28
Rot. Bonds2

About (2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid

(2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid (PubChem CID 82086114) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid
PubChem CID82086114
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid
SMILESCCc1ccc2c(c1)/C(=C/C(=O)O)CC(C)(C)O2
InChIInChI=1S/C15H18O3/c1-4-10-5-6-13-12(7-10)11(8-14(16)17)9-15(2,3)18-13/h5-8H,4,9H2,1-3H3,(H,16,17)/b11-8+
InChIKeyBZIANDYKSJEZBK-DHZHZOJOSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid?
The IUPAC name of (2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid (CID 82086114) is (2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid is CCc1ccc2c(c1)/C(=C/C(=O)O)CC(C)(C)O2.
What is the InChIKey of (2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid?
The InChIKey is BZIANDYKSJEZBK-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-10-5-6-13-12(7-10)11(8-14(16)17)9-15(2,3)18-13/h5-8H,4,9H2,1-3H3,(H,16,17)/b11-8+.
What are the key properties of (2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid?
(2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid has a molecular weight of 246.31 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid is sourced from PubChem (CID 82086114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).