2-(4-methoxycyclohexyl)propanal

C10H18O2 — CID 173023643

IUPAC2-(4-methoxycyclohexyl)propanal
SMILESCOC1CCC(C(C)C=O)CC1
InChIInChI=1S/C10H18O2/c1-8(7-11)9-3-5-10(12-2)6-4-9/h7-10H,3-6H2,1-2H3
InChIKeyAYOBBHLVAKMQCY-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.03
Rot. Bonds3

About 2-(4-methoxycyclohexyl)propanal

2-(4-methoxycyclohexyl)propanal (PubChem CID 173023643) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-(4-methoxycyclohexyl)propanal.

Molecular Properties

Compound Name2-(4-methoxycyclohexyl)propanal
PubChem CID173023643
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-(4-methoxycyclohexyl)propanal
SMILESCOC1CCC(C(C)C=O)CC1
InChIInChI=1S/C10H18O2/c1-8(7-11)9-3-5-10(12-2)6-4-9/h7-10H,3-6H2,1-2H3
InChIKeyAYOBBHLVAKMQCY-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methoxycyclohexyl)propanal?
The IUPAC name of 2-(4-methoxycyclohexyl)propanal (CID 173023643) is 2-(4-methoxycyclohexyl)propanal.
What is the SMILES notation for 2-(4-methoxycyclohexyl)propanal?
The canonical SMILES for 2-(4-methoxycyclohexyl)propanal is COC1CCC(C(C)C=O)CC1.
What is the InChIKey of 2-(4-methoxycyclohexyl)propanal?
The InChIKey is AYOBBHLVAKMQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(7-11)9-3-5-10(12-2)6-4-9/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-(4-methoxycyclohexyl)propanal?
2-(4-methoxycyclohexyl)propanal has a molecular weight of 170.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycyclohexyl)propanal is sourced from PubChem (CID 173023643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).