2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene

C28H54O2 — CID 174890506

IUPAC2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene
SMILESC=CCC=CC.CCC(C)CCCC(C)C.CCCCCCCC1CCC(C=O)O1
InChIInChI=1S/C12H22O2.C10H22.C6H10/c1-2-3-4-5-6-7-11-8-9-12(10-13)14-11;1-5-10(4)8-6-7-9(2)3;1-3-5-6-4-2/h10-12H,2-9H2,1H3;9-10H,5-8H2,1-4H3;3-4,6H,1,5H2,2H3
InChIKeySNTXDSPTZMFVOO-UHFFFAOYSA-N
MW422.74 g/mol
LogP9.09
Rot. Bonds14

About 2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene

2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene (PubChem CID 174890506) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene.

Molecular Properties

Compound Name2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene
PubChem CID174890506
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene
SMILESC=CCC=CC.CCC(C)CCCC(C)C.CCCCCCCC1CCC(C=O)O1
InChIInChI=1S/C12H22O2.C10H22.C6H10/c1-2-3-4-5-6-7-11-8-9-12(10-13)14-11;1-5-10(4)8-6-7-9(2)3;1-3-5-6-4-2/h10-12H,2-9H2,1H3;9-10H,5-8H2,1-4H3;3-4,6H,1,5H2,2H3
InChIKeySNTXDSPTZMFVOO-UHFFFAOYSA-N
XLogP9.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.09
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene?
The IUPAC name of 2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene (CID 174890506) is 2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene.
What is the SMILES notation for 2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene?
The canonical SMILES for 2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene is C=CCC=CC.CCC(C)CCCC(C)C.CCCCCCCC1CCC(C=O)O1.
What is the InChIKey of 2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene?
The InChIKey is SNTXDSPTZMFVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C10H22.C6H10/c1-2-3-4-5-6-7-11-8-9-12(10-13)14-11;1-5-10(4)8-6-7-9(2)3;1-3-5-6-4-2/h10-12H,2-9H2,1H3;9-10H,5-8H2,1-4H3;3-4,6H,1,5H2,2H3.
What are the key properties of 2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene?
2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene has a molecular weight of 422.74 g/mol, XLogP of 9.09, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene is sourced from PubChem (CID 174890506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).