2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol

C18H34O2 — CID 157207158

IUPAC2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol
SMILESC=CCCCC(C)(C)C=O.C=CCCCC(C)(C)CO
InChIInChI=1S/C9H18O.C9H16O/c2*1-4-5-6-7-9(2,3)8-10/h4,10H,1,5-8H2,2-3H3;4,8H,1,5-7H2,2-3H3
InChIKeyARMHWSVQHMYJKC-UHFFFAOYSA-N
MW282.47 g/mol
LogP4.93
Rot. Bonds10

About 2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol

2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol (PubChem CID 157207158) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol.

Molecular Properties

Compound Name2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol
PubChem CID157207158
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol
SMILESC=CCCCC(C)(C)C=O.C=CCCCC(C)(C)CO
InChIInChI=1S/C9H18O.C9H16O/c2*1-4-5-6-7-9(2,3)8-10/h4,10H,1,5-8H2,2-3H3;4,8H,1,5-7H2,2-3H3
InChIKeyARMHWSVQHMYJKC-UHFFFAOYSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
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 2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol?
The IUPAC name of 2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol (CID 157207158) is 2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol.
What is the SMILES notation for 2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol?
The canonical SMILES for 2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol is C=CCCCC(C)(C)C=O.C=CCCCC(C)(C)CO.
What is the InChIKey of 2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol?
The InChIKey is ARMHWSVQHMYJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C9H16O/c2*1-4-5-6-7-9(2,3)8-10/h4,10H,1,5-8H2,2-3H3;4,8H,1,5-7H2,2-3H3.
What are the key properties of 2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol?
2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol has a molecular weight of 282.47 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol is sourced from PubChem (CID 157207158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).