(E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal

C8H11ClO — CID 88935089

IUPAC(E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal
SMILESCC/C=C(C=O)\C=C(/C)Cl
InChIInChI=1S/C8H11ClO/c1-3-4-8(6-10)5-7(2)9/h4-6H,3H2,1-2H3/b7-5+,8-4+
InChIKeyQQXKSPSOKYHBSB-JBVHCYJISA-N
MW158.63 g/mol
LogP2.66
Rot. Bonds3

About (E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal

(E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal (PubChem CID 88935089) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is (E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal.

Molecular Properties

Compound Name(E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal
PubChem CID88935089
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name(E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal
SMILESCC/C=C(C=O)\C=C(/C)Cl
InChIInChI=1S/C8H11ClO/c1-3-4-8(6-10)5-7(2)9/h4-6H,3H2,1-2H3/b7-5+,8-4+
InChIKeyQQXKSPSOKYHBSB-JBVHCYJISA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal?
The IUPAC name of (E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal (CID 88935089) is (E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal.
What is the SMILES notation for (E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal?
The canonical SMILES for (E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal is CC/C=C(C=O)\C=C(/C)Cl.
What is the InChIKey of (E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal?
The InChIKey is QQXKSPSOKYHBSB-JBVHCYJISA-N. The full InChI is InChI=1S/C8H11ClO/c1-3-4-8(6-10)5-7(2)9/h4-6H,3H2,1-2H3/b7-5+,8-4+.
What are the key properties of (E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal?
(E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal has a molecular weight of 158.63 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal is sourced from PubChem (CID 88935089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).