3,7-dimethyloct-6-enal;2-propan-2-yloxypropane

C16H32O2 — CID 146310011

IUPAC3,7-dimethyloct-6-enal;2-propan-2-yloxypropane
SMILESCC(C)=CCCC(C)CC=O.CC(C)OC(C)C
InChIInChI=1S/C10H18O.C6H14O/c1-9(2)5-4-6-10(3)7-8-11;1-5(2)7-6(3)4/h5,8,10H,4,6-7H2,1-3H3;5-6H,1-4H3
InChIKeyYIPCTZZWEDQQEC-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.78
Rot. Bonds7

About 3,7-dimethyloct-6-enal;2-propan-2-yloxypropane

3,7-dimethyloct-6-enal;2-propan-2-yloxypropane (PubChem CID 146310011) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enal;2-propan-2-yloxypropane.

Molecular Properties

Compound Name3,7-dimethyloct-6-enal;2-propan-2-yloxypropane
PubChem CID146310011
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name3,7-dimethyloct-6-enal;2-propan-2-yloxypropane
SMILESCC(C)=CCCC(C)CC=O.CC(C)OC(C)C
InChIInChI=1S/C10H18O.C6H14O/c1-9(2)5-4-6-10(3)7-8-11;1-5(2)7-6(3)4/h5,8,10H,4,6-7H2,1-3H3;5-6H,1-4H3
InChIKeyYIPCTZZWEDQQEC-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Citronellal
CID 7794
6-Octenal, 3,7-dimethyl-, (3R)-
CID 75427
(S)-(-)-Citronellal
CID 443157
6,10-Dodecadienal, 3,7,11-trimethyl-, (6Z)-
CID 44147580
(3S,6E)-3,7,11-Trimethyl-6,10-dodecadienal
CID 44256573
6,10-Dodecadienal, 3,7,11-trimethyl-, (6E)-
CID 6452457
2,3-Dihydrofarnesal
CID 53427323
3,7-Dimethyloct-6-enal;hydrate
CID 23616467
Faranal
CID 11107778
(3S,4R,6E)-3,4,7,11-tetramethyldodeca-6,10-dienal
CID 11736512
3,4,7,11-Tetramethyl-6E,10Z-tridecadienal
CID 13003485
3,7-Dimethyl-6-nonenal
CID 543623

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enal;2-propan-2-yloxypropane?
The IUPAC name of 3,7-dimethyloct-6-enal;2-propan-2-yloxypropane (CID 146310011) is 3,7-dimethyloct-6-enal;2-propan-2-yloxypropane.
What is the SMILES notation for 3,7-dimethyloct-6-enal;2-propan-2-yloxypropane?
The canonical SMILES for 3,7-dimethyloct-6-enal;2-propan-2-yloxypropane is CC(C)=CCCC(C)CC=O.CC(C)OC(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enal;2-propan-2-yloxypropane?
The InChIKey is YIPCTZZWEDQQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C6H14O/c1-9(2)5-4-6-10(3)7-8-11;1-5(2)7-6(3)4/h5,8,10H,4,6-7H2,1-3H3;5-6H,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enal;2-propan-2-yloxypropane?
3,7-dimethyloct-6-enal;2-propan-2-yloxypropane has a molecular weight of 256.43 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enal;2-propan-2-yloxypropane is sourced from PubChem (CID 146310011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).