(2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal

C10H13ClO — CID 89139672

IUPAC(2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal
SMILESC=C(Cl)/C(C)=C\C(C=O)=C/CC
InChIInChI=1S/C10H13ClO/c1-4-5-10(7-12)6-8(2)9(3)11/h5-7H,3-4H2,1-2H3/b8-6-,10-5+
InChIKeyVCJYHQXRRTUCPO-LTFLHPNNSA-N
MW184.67 g/mol
LogP3.22
Rot. Bonds4

About (2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal

(2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal (PubChem CID 89139672) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is (2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal.

Molecular Properties

Compound Name(2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal
PubChem CID89139672
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name(2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal
SMILESC=C(Cl)/C(C)=C\C(C=O)=C/CC
InChIInChI=1S/C10H13ClO/c1-4-5-10(7-12)6-8(2)9(3)11/h5-7H,3-4H2,1-2H3/b8-6-,10-5+
InChIKeyVCJYHQXRRTUCPO-LTFLHPNNSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 53.22
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 (2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal?
The IUPAC name of (2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal (CID 89139672) is (2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal.
What is the SMILES notation for (2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal?
The canonical SMILES for (2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal is C=C(Cl)/C(C)=C\C(C=O)=C/CC.
What is the InChIKey of (2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal?
The InChIKey is VCJYHQXRRTUCPO-LTFLHPNNSA-N. The full InChI is InChI=1S/C10H13ClO/c1-4-5-10(7-12)6-8(2)9(3)11/h5-7H,3-4H2,1-2H3/b8-6-,10-5+.
What are the key properties of (2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal?
(2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal has a molecular weight of 184.67 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal is sourced from PubChem (CID 89139672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).