3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid

C14H14O3 — CID 85177007

IUPAC3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
SMILESC=C(C)C1Cc2cc(C=CC(=O)O)ccc2O1
InChIInChI=1S/C14H14O3/c1-9(2)13-8-11-7-10(4-6-14(15)16)3-5-12(11)17-13/h3-7,13H,1,8H2,2H3,(H,15,16)
InChIKeyDORZBSAPGTWEGQ-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.66
Rot. Bonds3

About 3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid

3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid (PubChem CID 85177007) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
PubChem CID85177007
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
SMILESC=C(C)C1Cc2cc(C=CC(=O)O)ccc2O1
InChIInChI=1S/C14H14O3/c1-9(2)13-8-11-7-10(4-6-14(15)16)3-5-12(11)17-13/h3-7,13H,1,8H2,2H3,(H,15,16)
InChIKeyDORZBSAPGTWEGQ-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid (CID 85177007) is 3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid is C=C(C)C1Cc2cc(C=CC(=O)O)ccc2O1.
What is the InChIKey of 3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid?
The InChIKey is DORZBSAPGTWEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-9(2)13-8-11-7-10(4-6-14(15)16)3-5-12(11)17-13/h3-7,13H,1,8H2,2H3,(H,15,16).
What are the key properties of 3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid?
3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid has a molecular weight of 230.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid is sourced from PubChem (CID 85177007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).