(2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane

C22H44O2 — CID 174942074

IUPAC(2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane
SMILESCC(C)=CCC/C(C)=C/CO.CCCCCCOCCCCCC
InChIInChI=1S/C12H26O.C10H18O/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-9(2)5-4-6-10(3)7-8-11/h3-12H2,1-2H3;5,7,11H,4,6,8H2,1-3H3/b;10-7+
InChIKeySOUJOMMNTQYETK-FXRCEOBJSA-N
MW340.59 g/mol
LogP6.84
Rot. Bonds14

About (2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane

(2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane (PubChem CID 174942074) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane
PubChem CID174942074
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name(2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane
SMILESCC(C)=CCC/C(C)=C/CO.CCCCCCOCCCCCC
InChIInChI=1S/C12H26O.C10H18O/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-9(2)5-4-6-10(3)7-8-11/h3-12H2,1-2H3;5,7,11H,4,6,8H2,1-3H3/b;10-7+
InChIKeySOUJOMMNTQYETK-FXRCEOBJSA-N
XLogP6.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,7-dimethylocta-2,6-dienoxy)hexadecane
CID 72752481
ethoxyethane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 173407117
(2E)-3,7-dimethyldodeca-2,6-dien-1-ol
CID 141351623
2,6-dimethyltetradeca-2,6-diene
CID 57189781
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate
CID 46913634
1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane
CID 159018519
[(2E)-3,7-dimethylocta-2,6-dienoxy]-dimethyl-octoxysilane
CID 91697248
2,6,10-trimethyl-13-(4,8,12-trimethyltrideca-3,7,11-trienoxy)trideca-2,6,10-triene
CID 174355768
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane (CID 174942074) is (2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane is CC(C)=CCC/C(C)=C/CO.CCCCCCOCCCCCC.
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane?
The InChIKey is SOUJOMMNTQYETK-FXRCEOBJSA-N. The full InChI is InChI=1S/C12H26O.C10H18O/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-9(2)5-4-6-10(3)7-8-11/h3-12H2,1-2H3;5,7,11H,4,6,8H2,1-3H3/b;10-7+.
What are the key properties of (2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane?
(2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane has a molecular weight of 340.59 g/mol, XLogP of 6.84, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane is sourced from PubChem (CID 174942074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).