1-propan-2-ylcycloheptane-1-carbaldehyde

C11H20O — CID 130026144

IUPAC1-propan-2-ylcycloheptane-1-carbaldehyde
SMILESCC(C)C1(C=O)CCCCCC1
InChIInChI=1S/C11H20O/c1-10(2)11(9-12)7-5-3-4-6-8-11/h9-10H,3-8H2,1-2H3
InChIKeyONSZGOSXAGEEPQ-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.18
Rot. Bonds2

About 1-propan-2-ylcycloheptane-1-carbaldehyde

1-propan-2-ylcycloheptane-1-carbaldehyde (PubChem CID 130026144) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 1-propan-2-ylcycloheptane-1-carbaldehyde.

Molecular Properties

Compound Name1-propan-2-ylcycloheptane-1-carbaldehyde
PubChem CID130026144
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name1-propan-2-ylcycloheptane-1-carbaldehyde
SMILESCC(C)C1(C=O)CCCCCC1
InChIInChI=1S/C11H20O/c1-10(2)11(9-12)7-5-3-4-6-8-11/h9-10H,3-8H2,1-2H3
InChIKeyONSZGOSXAGEEPQ-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.18
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 1-propan-2-ylcycloheptane-1-carbaldehyde?
The IUPAC name of 1-propan-2-ylcycloheptane-1-carbaldehyde (CID 130026144) is 1-propan-2-ylcycloheptane-1-carbaldehyde.
What is the SMILES notation for 1-propan-2-ylcycloheptane-1-carbaldehyde?
The canonical SMILES for 1-propan-2-ylcycloheptane-1-carbaldehyde is CC(C)C1(C=O)CCCCCC1.
What is the InChIKey of 1-propan-2-ylcycloheptane-1-carbaldehyde?
The InChIKey is ONSZGOSXAGEEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-10(2)11(9-12)7-5-3-4-6-8-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-propan-2-ylcycloheptane-1-carbaldehyde?
1-propan-2-ylcycloheptane-1-carbaldehyde has a molecular weight of 168.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylcycloheptane-1-carbaldehyde is sourced from PubChem (CID 130026144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).