3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene

C40H82O2 — CID 162276605

IUPAC3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene
SMILESC=CC(C)(O)CCC=C(C)C.CC=C(C)CCCC(C)C.CCC(C)(O)CCCC(C)C.CCC(C)CCCC(C)C
InChIInChI=1S/C10H22O.C10H18O.C10H22.C10H20/c2*1-5-10(4,11)8-6-7-9(2)3;2*1-5-10(4)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3;5,7,11H,1,6,8H2,2-4H3;9-10H,5-8H2,1-4H3;5,9H,6-8H2,1-4H3
InChIKeyDSXFUAQLUFZAIN-UHFFFAOYSA-N
MW595.09 g/mol
LogP13.28
Rot. Bonds18

About 3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene

3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene (PubChem CID 162276605) has the molecular formula C40H82O2 and a molecular weight of 595.09 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene
PubChem CID162276605
Molecular FormulaC40H82O2
Molecular Weight595.09 g/mol
Exact Mass594.63
IUPAC Name3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene
SMILESC=CC(C)(O)CCC=C(C)C.CC=C(C)CCCC(C)C.CCC(C)(O)CCCC(C)C.CCC(C)CCCC(C)C
InChIInChI=1S/C10H22O.C10H18O.C10H22.C10H20/c2*1-5-10(4,11)8-6-7-9(2)3;2*1-5-10(4)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3;5,7,11H,1,6,8H2,2-4H3;9-10H,5-8H2,1-4H3;5,9H,6-8H2,1-4H3
InChIKeyDSXFUAQLUFZAIN-UHFFFAOYSA-N
XLogP13.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.09
LogP ≤ 513.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene with MolForge

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Launch Full Analysis

Related Compounds

(6E)-3,7,11,15-tetramethylhexadeca-1,6-dien-3-ol
CID 15602246
3,7-dimethylocta-1,6-dien-3-ol;(5E)-6,10-dimethylundeca-5,9-dien-2-one;methane;6-methylhept-5-en-2-one;3,7,11,15-tetramethylhexadec-1-en-3-ol;(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol;6,10,14-trimethylpentadecan-2-one;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
CID 159124807
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
CID 73017728
2,6,10-trimethyldodeca-2,10-dien-6-ol
CID 174144692
3,7-dimethylocta-1,6-dien-3-ol;hexane
CID 135305503
3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-triene-3,10,11,15,19,23,27,31,35,39,43,47-dodecol
CID 85221340
acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane
CID 173130176
3,7,11-trimethyldodeca-1,6,11-trien-3-ol
CID 54462600
(E)-2,6,10-trimethylpentadec-9-en-6-ol
CID 129151559
(E)-2,2,5,9,13-pentamethyltetradec-4-ene
CID 58883085
2,2-diethoxy-6,10,14-trimethylpentadec-5-ene
CID 150121386
(3S,6E)-3,7-dimethylnona-1,6-dien-3-ol
CID 38988672

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene (CID 162276605) is 3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene is C=CC(C)(O)CCC=C(C)C.CC=C(C)CCCC(C)C.CCC(C)(O)CCCC(C)C.CCC(C)CCCC(C)C.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene?
The InChIKey is DSXFUAQLUFZAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C10H18O.C10H22.C10H20/c2*1-5-10(4,11)8-6-7-9(2)3;2*1-5-10(4)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3;5,7,11H,1,6,8H2,2-4H3;9-10H,5-8H2,1-4H3;5,9H,6-8H2,1-4H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene?
3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene has a molecular weight of 595.09 g/mol, XLogP of 13.28, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-ol;2,6-dimethyloctane;3,7-dimethyloctan-3-ol;3,7-dimethyloct-2-ene is sourced from PubChem (CID 162276605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).