4,6,6-trimethyloxepane-2-carbaldehyde

C10H18O2 — CID 174486821

IUPAC4,6,6-trimethyloxepane-2-carbaldehyde
SMILESCC1CC(C=O)OCC(C)(C)C1
InChIInChI=1S/C10H18O2/c1-8-4-9(6-11)12-7-10(2,3)5-8/h6,8-9H,4-5,7H2,1-3H3
InChIKeyROKFPPVSPUPDHJ-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.03
Rot. Bonds1

About 4,6,6-trimethyloxepane-2-carbaldehyde

4,6,6-trimethyloxepane-2-carbaldehyde (PubChem CID 174486821) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4,6,6-trimethyloxepane-2-carbaldehyde.

Molecular Properties

Compound Name4,6,6-trimethyloxepane-2-carbaldehyde
PubChem CID174486821
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4,6,6-trimethyloxepane-2-carbaldehyde
SMILESCC1CC(C=O)OCC(C)(C)C1
InChIInChI=1S/C10H18O2/c1-8-4-9(6-11)12-7-10(2,3)5-8/h6,8-9H,4-5,7H2,1-3H3
InChIKeyROKFPPVSPUPDHJ-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 4,6,6-trimethyloxepane-2-carbaldehyde?
The IUPAC name of 4,6,6-trimethyloxepane-2-carbaldehyde (CID 174486821) is 4,6,6-trimethyloxepane-2-carbaldehyde.
What is the SMILES notation for 4,6,6-trimethyloxepane-2-carbaldehyde?
The canonical SMILES for 4,6,6-trimethyloxepane-2-carbaldehyde is CC1CC(C=O)OCC(C)(C)C1.
What is the InChIKey of 4,6,6-trimethyloxepane-2-carbaldehyde?
The InChIKey is ROKFPPVSPUPDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8-4-9(6-11)12-7-10(2,3)5-8/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 4,6,6-trimethyloxepane-2-carbaldehyde?
4,6,6-trimethyloxepane-2-carbaldehyde has a molecular weight of 170.25 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyloxepane-2-carbaldehyde is sourced from PubChem (CID 174486821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).