12-(3,7-dimethyloct-6-enoxy)dodecanal

C22H42O2 — CID 175982840

IUPAC12-(3,7-dimethyloct-6-enoxy)dodecanal
SMILESCC(C)=CCCC(C)CCOCCCCCCCCCCCC=O
InChIInChI=1S/C22H42O2/c1-21(2)15-14-16-22(3)17-20-24-19-13-11-9-7-5-4-6-8-10-12-18-23/h15,18,22H,4-14,16-17,19-20H2,1-3H3
InChIKeyFXKWYEHARHWOQE-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.88
Rot. Bonds18

About 12-(3,7-dimethyloct-6-enoxy)dodecanal

12-(3,7-dimethyloct-6-enoxy)dodecanal (PubChem CID 175982840) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 12-(3,7-dimethyloct-6-enoxy)dodecanal.

Molecular Properties

Compound Name12-(3,7-dimethyloct-6-enoxy)dodecanal
PubChem CID175982840
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name12-(3,7-dimethyloct-6-enoxy)dodecanal
SMILESCC(C)=CCCC(C)CCOCCCCCCCCCCCC=O
InChIInChI=1S/C22H42O2/c1-21(2)15-14-16-22(3)17-20-24-19-13-11-9-7-5-4-6-8-10-12-18-23/h15,18,22H,4-14,16-17,19-20H2,1-3H3
InChIKeyFXKWYEHARHWOQE-UHFFFAOYSA-N
XLogP6.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.88
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 12-(3,7-dimethyloct-6-enoxy)dodecanal?
The IUPAC name of 12-(3,7-dimethyloct-6-enoxy)dodecanal (CID 175982840) is 12-(3,7-dimethyloct-6-enoxy)dodecanal.
What is the SMILES notation for 12-(3,7-dimethyloct-6-enoxy)dodecanal?
The canonical SMILES for 12-(3,7-dimethyloct-6-enoxy)dodecanal is CC(C)=CCCC(C)CCOCCCCCCCCCCCC=O.
What is the InChIKey of 12-(3,7-dimethyloct-6-enoxy)dodecanal?
The InChIKey is FXKWYEHARHWOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-21(2)15-14-16-22(3)17-20-24-19-13-11-9-7-5-4-6-8-10-12-18-23/h15,18,22H,4-14,16-17,19-20H2,1-3H3.
What are the key properties of 12-(3,7-dimethyloct-6-enoxy)dodecanal?
12-(3,7-dimethyloct-6-enoxy)dodecanal has a molecular weight of 338.58 g/mol, XLogP of 6.88, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,7-dimethyloct-6-enoxy)dodecanal is sourced from PubChem (CID 175982840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).