(E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal

C11H10O2 — CID 132563821

IUPAC(E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal
SMILESO=C/C=C/C1=CC=CC1/C=C/C=O
InChIInChI=1S/C11H10O2/c12-8-2-6-10-4-1-5-11(10)7-3-9-13/h1-10H/b6-2+,7-3+
InChIKeyIKLDSEFVPKIWIP-YPCIICBESA-N
MW174.20 g/mol
LogP1.61
Rot. Bonds4

About (E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal

(E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal (PubChem CID 132563821) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is (E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal
PubChem CID132563821
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name(E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal
SMILESO=C/C=C/C1=CC=CC1/C=C/C=O
InChIInChI=1S/C11H10O2/c12-8-2-6-10-4-1-5-11(10)7-3-9-13/h1-10H/b6-2+,7-3+
InChIKeyIKLDSEFVPKIWIP-YPCIICBESA-N
XLogP1.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
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

(2E,4E)-5-cyclopenta-2,4-dien-1-ylpenta-2,4-dienal
CID 15875754
(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde
CID 24756256
(E)-3-[4-[(1E,3E,5E)-6-[4-[(E)-3-oxoprop-1-enyl]phenyl]hexa-1,3,5-trienyl]phenyl]prop-2-enal
CID 10427370
(E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal
CID 22845978
3a,7a-dihydro-1-benzofuran-7-carbaldehyde
CID 22592403
2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde
CID 101472011
(E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal
CID 15190502
alumane;(E)-3-phenylprop-2-enal
CID 173462374
3-(4-chloro-3,5-dimethylphenyl)prop-2-enal
CID 169458935
(E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
CID 141008541
but-2-enedial;copper
CID 174314977
2-[(E)-2-(4-nitrophenyl)ethenyl]cyclopenta-2,4-dien-1-ol
CID 100932382

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal?
The IUPAC name of (E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal (CID 132563821) is (E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal?
The canonical SMILES for (E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal is O=C/C=C/C1=CC=CC1/C=C/C=O.
What is the InChIKey of (E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal?
The InChIKey is IKLDSEFVPKIWIP-YPCIICBESA-N. The full InChI is InChI=1S/C11H10O2/c12-8-2-6-10-4-1-5-11(10)7-3-9-13/h1-10H/b6-2+,7-3+.
What are the key properties of (E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal?
(E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal has a molecular weight of 174.20 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal is sourced from PubChem (CID 132563821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).