5-chloro-2-propan-2-ylhex-4-enal

C9H15ClO — CID 71364483

IUPAC5-chloro-2-propan-2-ylhex-4-enal
SMILESCC(Cl)=CCC(C=O)C(C)C
InChIInChI=1S/C9H15ClO/c1-7(2)9(6-11)5-4-8(3)10/h4,6-7,9H,5H2,1-3H3
InChIKeyKRVRWWSHAIEGNN-UHFFFAOYSA-N
MW174.67 g/mol
LogP2.99
Rot. Bonds4

About 5-chloro-2-propan-2-ylhex-4-enal

5-chloro-2-propan-2-ylhex-4-enal (PubChem CID 71364483) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is 5-chloro-2-propan-2-ylhex-4-enal.

Molecular Properties

Compound Name5-chloro-2-propan-2-ylhex-4-enal
PubChem CID71364483
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name5-chloro-2-propan-2-ylhex-4-enal
SMILESCC(Cl)=CCC(C=O)C(C)C
InChIInChI=1S/C9H15ClO/c1-7(2)9(6-11)5-4-8(3)10/h4,6-7,9H,5H2,1-3H3
InChIKeyKRVRWWSHAIEGNN-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 52.99
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 5-chloro-2-propan-2-ylhex-4-enal?
The IUPAC name of 5-chloro-2-propan-2-ylhex-4-enal (CID 71364483) is 5-chloro-2-propan-2-ylhex-4-enal.
What is the SMILES notation for 5-chloro-2-propan-2-ylhex-4-enal?
The canonical SMILES for 5-chloro-2-propan-2-ylhex-4-enal is CC(Cl)=CCC(C=O)C(C)C.
What is the InChIKey of 5-chloro-2-propan-2-ylhex-4-enal?
The InChIKey is KRVRWWSHAIEGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO/c1-7(2)9(6-11)5-4-8(3)10/h4,6-7,9H,5H2,1-3H3.
What are the key properties of 5-chloro-2-propan-2-ylhex-4-enal?
5-chloro-2-propan-2-ylhex-4-enal has a molecular weight of 174.67 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-propan-2-ylhex-4-enal is sourced from PubChem (CID 71364483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).