1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde

C16H28O2 — CID 142267503

IUPAC1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde
SMILESCCCCCCCCOC1=CCCC(C)(C=O)C1
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-12-18-15-10-9-11-16(2,13-15)14-17/h10,14H,3-9,11-13H2,1-2H3
InChIKeyQXZWEUSNQMSMGF-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.64
Rot. Bonds9

About 1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde

1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde (PubChem CID 142267503) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde
PubChem CID142267503
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde
SMILESCCCCCCCCOC1=CCCC(C)(C=O)C1
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-12-18-15-10-9-11-16(2,13-15)14-17/h10,14H,3-9,11-13H2,1-2H3
InChIKeyQXZWEUSNQMSMGF-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde (CID 142267503) is 1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde is CCCCCCCCOC1=CCCC(C)(C=O)C1.
What is the InChIKey of 1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde?
The InChIKey is QXZWEUSNQMSMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-4-5-6-7-8-12-18-15-10-9-11-16(2,13-15)14-17/h10,14H,3-9,11-13H2,1-2H3.
What are the key properties of 1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde?
1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde has a molecular weight of 252.40 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 142267503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).