(2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate

C18H26O6 — CID 126649576

IUPAC(2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate
SMILESCC(C)=CCC/C(C)=C/CO.COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H18O.C8H8O5/c1-9(2)5-4-6-10(3)7-8-11;1-13-8(12)4-2-5(9)7(11)6(10)3-4/h5,7,11H,4,6,8H2,1-3H3;2-3,9-11H,1H3/b10-7+;
InChIKeyZVCQKWDNCVSNIA-HCUGZAAXSA-N
MW338.40 g/mol
LogP3.26
Rot. Bonds5

About (2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate

(2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate (PubChem CID 126649576) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate
PubChem CID126649576
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name(2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate
SMILESCC(C)=CCC/C(C)=C/CO.COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H18O.C8H8O5/c1-9(2)5-4-6-10(3)7-8-11;1-13-8(12)4-2-5(9)7(11)6(10)3-4/h5,7,11H,4,6,8H2,1-3H3;2-3,9-11H,1H3/b10-7+;
InChIKeyZVCQKWDNCVSNIA-HCUGZAAXSA-N
XLogP3.26
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2E)-3,7-dimethylocta-2,6-dien-1-ol;2-methoxyphenol
CID 174793032
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4,5-dihydroxybenzoic acid
CID 25010746
methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol
CID 126649487
methyl 4-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl]ethenyl]benzoate
CID 68739020
methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate
CID 10354719
methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207
methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
CID 172871958
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
CID 72732382
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate (CID 126649576) is (2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate is CC(C)=CCC/C(C)=C/CO.COC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate?
The InChIKey is ZVCQKWDNCVSNIA-HCUGZAAXSA-N. The full InChI is InChI=1S/C10H18O.C8H8O5/c1-9(2)5-4-6-10(3)7-8-11;1-13-8(12)4-2-5(9)7(11)6(10)3-4/h5,7,11H,4,6,8H2,1-3H3;2-3,9-11H,1H3/b10-7+;.
What are the key properties of (2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate?
(2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate has a molecular weight of 338.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 126649576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).