2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde

C10H13ClO — CID 641145

IUPAC2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCC1=CCCC(C=O)=C1Cl
InChIInChI=1S/C10H13ClO/c1-2-4-8-5-3-6-9(7-12)10(8)11/h5,7H,2-4,6H2,1H3
InChIKeyNNJCGXPDYHTLQY-UHFFFAOYSA-N
MW184.67 g/mol
LogP3.20
Rot. Bonds3

About 2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde

2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 641145) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is 2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID641145
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCC1=CCCC(C=O)=C1Cl
InChIInChI=1S/C10H13ClO/c1-2-4-8-5-3-6-9(7-12)10(8)11/h5,7H,2-4,6H2,1H3
InChIKeyNNJCGXPDYHTLQY-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde (CID 641145) is 2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde is CCCC1=CCCC(C=O)=C1Cl.
What is the InChIKey of 2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is NNJCGXPDYHTLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO/c1-2-4-8-5-3-6-9(7-12)10(8)11/h5,7H,2-4,6H2,1H3.
What are the key properties of 2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde?
2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 184.67 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-propylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 641145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).