3,7-dimethyloct-6-en-1-ol;hexanal

C16H32O2 — CID 88603702

IUPAC3,7-dimethyloct-6-en-1-ol;hexanal
SMILESCC(C)=CCCC(C)CCO.CCCCCC=O
InChIInChI=1S/C10H20O.C6H12O/c1-9(2)5-4-6-10(3)7-8-11;1-2-3-4-5-6-7/h5,10-11H,4,6-8H2,1-3H3;6H,2-5H2,1H3
InChIKeySHHYYVWNQHFBFS-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.52
Rot. Bonds9

About 3,7-dimethyloct-6-en-1-ol;hexanal

3,7-dimethyloct-6-en-1-ol;hexanal (PubChem CID 88603702) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 3,7-dimethyloct-6-en-1-ol;hexanal.

Molecular Properties

Compound Name3,7-dimethyloct-6-en-1-ol;hexanal
PubChem CID88603702
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name3,7-dimethyloct-6-en-1-ol;hexanal
SMILESCC(C)=CCCC(C)CCO.CCCCCC=O
InChIInChI=1S/C10H20O.C6H12O/c1-9(2)5-4-6-10(3)7-8-11;1-2-3-4-5-6-7/h5,10-11H,4,6-8H2,1-3H3;6H,2-5H2,1H3
InChIKeySHHYYVWNQHFBFS-UHFFFAOYSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.52
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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Related Compounds

acetic acid;butanoic acid;3,7-dimethyloct-6-en-1-ol
CID 174503934
3,7-dimethyloct-6-en-1-ol;2-propan-2-yloxypropane
CID 174687264
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol
CID 139698175
(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34,38,42,46-undecaen-1-ol
CID 91820232
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87-docosamethyloctaoctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86-henicosaen-1-ol
CID 139698181
(6E,10E,14E,18E,22E,26Z,30E,34E,38E,42E,46Z,50E,54E,58E,62E,66E,70E,74Z)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-ol
CID 11818896
(3S)-3-methylnonacosan-1-ol
CID 10836783
ethane-1,2-diol;heptanal
CID 87390438
8,12-dimethyltridec-11-en-4-one
CID 71359316
2,7-dimethyldec-2-ene
CID 123304905
5,9-dimethylhexadecanal
CID 123900450
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CID 14805750

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-en-1-ol;hexanal?
The IUPAC name of 3,7-dimethyloct-6-en-1-ol;hexanal (CID 88603702) is 3,7-dimethyloct-6-en-1-ol;hexanal.
What is the SMILES notation for 3,7-dimethyloct-6-en-1-ol;hexanal?
The canonical SMILES for 3,7-dimethyloct-6-en-1-ol;hexanal is CC(C)=CCCC(C)CCO.CCCCCC=O.
What is the InChIKey of 3,7-dimethyloct-6-en-1-ol;hexanal?
The InChIKey is SHHYYVWNQHFBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C6H12O/c1-9(2)5-4-6-10(3)7-8-11;1-2-3-4-5-6-7/h5,10-11H,4,6-8H2,1-3H3;6H,2-5H2,1H3.
What are the key properties of 3,7-dimethyloct-6-en-1-ol;hexanal?
3,7-dimethyloct-6-en-1-ol;hexanal has a molecular weight of 256.43 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-en-1-ol;hexanal is sourced from PubChem (CID 88603702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).