9-(3,7-dimethyloct-6-enoxy)nonanal

C19H36O2 — CID 175018998

IUPAC9-(3,7-dimethyloct-6-enoxy)nonanal
SMILESCC(C)=CCCC(C)CCOCCCCCCCCC=O
InChIInChI=1S/C19H36O2/c1-18(2)12-11-13-19(3)14-17-21-16-10-8-6-4-5-7-9-15-20/h12,15,19H,4-11,13-14,16-17H2,1-3H3
InChIKeyNAOUVFGKDAOLEV-UHFFFAOYSA-N
MW296.49 g/mol
LogP5.71
Rot. Bonds15

About 9-(3,7-dimethyloct-6-enoxy)nonanal

9-(3,7-dimethyloct-6-enoxy)nonanal (PubChem CID 175018998) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is 9-(3,7-dimethyloct-6-enoxy)nonanal.

Molecular Properties

Compound Name9-(3,7-dimethyloct-6-enoxy)nonanal
PubChem CID175018998
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Name9-(3,7-dimethyloct-6-enoxy)nonanal
SMILESCC(C)=CCCC(C)CCOCCCCCCCCC=O
InChIInChI=1S/C19H36O2/c1-18(2)12-11-13-19(3)14-17-21-16-10-8-6-4-5-7-9-15-20/h12,15,19H,4-11,13-14,16-17H2,1-3H3
InChIKeyNAOUVFGKDAOLEV-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 55.71
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 9-(3,7-dimethyloct-6-enoxy)nonanal?
The IUPAC name of 9-(3,7-dimethyloct-6-enoxy)nonanal (CID 175018998) is 9-(3,7-dimethyloct-6-enoxy)nonanal.
What is the SMILES notation for 9-(3,7-dimethyloct-6-enoxy)nonanal?
The canonical SMILES for 9-(3,7-dimethyloct-6-enoxy)nonanal is CC(C)=CCCC(C)CCOCCCCCCCCC=O.
What is the InChIKey of 9-(3,7-dimethyloct-6-enoxy)nonanal?
The InChIKey is NAOUVFGKDAOLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-18(2)12-11-13-19(3)14-17-21-16-10-8-6-4-5-7-9-15-20/h12,15,19H,4-11,13-14,16-17H2,1-3H3.
What are the key properties of 9-(3,7-dimethyloct-6-enoxy)nonanal?
9-(3,7-dimethyloct-6-enoxy)nonanal has a molecular weight of 296.49 g/mol, XLogP of 5.71, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,7-dimethyloct-6-enoxy)nonanal is sourced from PubChem (CID 175018998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).