formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde

C14H28O4 — CID 145295202

IUPACformic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde
SMILESCC1CCC(C=O)CC1.CCCCOC.O=CO
InChIInChI=1S/C8H14O.C5H12O.CH2O2/c1-7-2-4-8(6-9)5-3-7;1-3-4-5-6-2;2-1-3/h6-8H,2-5H2,1H3;3-5H2,1-2H3;1H,(H,2,3)
InChIKeyHMUXGQFHTDYWGQ-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.15
Rot. Bonds4

About formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde

formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde (PubChem CID 145295202) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nameformic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde
PubChem CID145295202
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Nameformic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde
SMILESCC1CCC(C=O)CC1.CCCCOC.O=CO
InChIInChI=1S/C8H14O.C5H12O.CH2O2/c1-7-2-4-8(6-9)5-3-7;1-3-4-5-6-2;2-1-3/h6-8H,2-5H2,1H3;3-5H2,1-2H3;1H,(H,2,3)
InChIKeyHMUXGQFHTDYWGQ-UHFFFAOYSA-N
XLogP3.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde?
The IUPAC name of formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde (CID 145295202) is formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde is CC1CCC(C=O)CC1.CCCCOC.O=CO.
What is the InChIKey of formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde?
The InChIKey is HMUXGQFHTDYWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.C5H12O.CH2O2/c1-7-2-4-8(6-9)5-3-7;1-3-4-5-6-2;2-1-3/h6-8H,2-5H2,1H3;3-5H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde?
formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde has a molecular weight of 260.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-methoxybutane;4-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 145295202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).