1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde

C14H14O2 — CID 142081440

IUPAC1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde
SMILESC=C(/C=C\C)C1OCc2cc(C=O)ccc21
InChIInChI=1S/C14H14O2/c1-3-4-10(2)14-13-6-5-11(8-15)7-12(13)9-16-14/h3-8,14H,2,9H2,1H3/b4-3-
InChIKeyJNAJQLIIPJERTN-ARJAWSKDSA-N
MW214.26 g/mol
LogP3.20
Rot. Bonds3

About 1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde

1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde (PubChem CID 142081440) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde
PubChem CID142081440
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde
SMILESC=C(/C=C\C)C1OCc2cc(C=O)ccc21
InChIInChI=1S/C14H14O2/c1-3-4-10(2)14-13-6-5-11(8-15)7-12(13)9-16-14/h3-8,14H,2,9H2,1H3/b4-3-
InChIKeyJNAJQLIIPJERTN-ARJAWSKDSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde?
The IUPAC name of 1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde (CID 142081440) is 1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde.
What is the SMILES notation for 1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde?
The canonical SMILES for 1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde is C=C(/C=C\C)C1OCc2cc(C=O)ccc21.
What is the InChIKey of 1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde?
The InChIKey is JNAJQLIIPJERTN-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H14O2/c1-3-4-10(2)14-13-6-5-11(8-15)7-12(13)9-16-14/h3-8,14H,2,9H2,1H3/b4-3-.
What are the key properties of 1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde?
1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde has a molecular weight of 214.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-penta-1,3-dien-2-yl]-1,3-dihydro-2-benzofuran-5-carbaldehyde is sourced from PubChem (CID 142081440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).