3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one

C17H30O2 — CID 174765010

IUPAC3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one
SMILESC=CCC(=O)C=CC.CC(C)=CCCC(C)CCO
InChIInChI=1S/C10H20O.C7H10O/c1-9(2)5-4-6-10(3)7-8-11;1-3-5-7(8)6-4-2/h5,10-11H,4,6-8H2,1-3H3;3-4,6H,1,5H2,2H3
InChIKeyLXDZAYALXTYGEL-UHFFFAOYSA-N
MW266.43 g/mol
LogP4.46
Rot. Bonds8

About 3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one

3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one (PubChem CID 174765010) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one.

Molecular Properties

Compound Name3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one
PubChem CID174765010
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Name3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one
SMILESC=CCC(=O)C=CC.CC(C)=CCCC(C)CCO
InChIInChI=1S/C10H20O.C7H10O/c1-9(2)5-4-6-10(3)7-8-11;1-3-5-7(8)6-4-2/h5,10-11H,4,6-8H2,1-3H3;3-4,6H,1,5H2,2H3
InChIKeyLXDZAYALXTYGEL-UHFFFAOYSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,9-dimethyldeca-1,8-diene
CID 12578605
(5Z)-11-hydroxy-5,9-dimethylundeca-1,5-dien-3-one
CID 162767085
3,7-dimethyloct-6-en-1-ol;2-propan-2-yloxypropane
CID 174687264
acetic acid;3,7-dimethylocta-1,6-dien-3-ol;3,7-dimethyloct-6-en-1-ol
CID 174949943
acetic acid;butanoic acid;3,7-dimethyloct-6-en-1-ol
CID 174503934
(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
5,9-dimethyldeca-1,8-dien-3-one
CID 85299318
(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
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
(6E)-3,7-dimethyldodeca-6,11-dien-1-ol
CID 21160167
3,7-dimethyloct-6-en-1-ol;hexanal
CID 88603702

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one?
The IUPAC name of 3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one (CID 174765010) is 3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one.
What is the SMILES notation for 3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one?
The canonical SMILES for 3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one is C=CCC(=O)C=CC.CC(C)=CCCC(C)CCO.
What is the InChIKey of 3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one?
The InChIKey is LXDZAYALXTYGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C7H10O/c1-9(2)5-4-6-10(3)7-8-11;1-3-5-7(8)6-4-2/h5,10-11H,4,6-8H2,1-3H3;3-4,6H,1,5H2,2H3.
What are the key properties of 3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one?
3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one has a molecular weight of 266.43 g/mol, XLogP of 4.46, 8 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;hepta-1,5-dien-4-one is sourced from PubChem (CID 174765010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).