2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol

C19H28O4 — CID 58559414

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol
SMILESCC(C)=CCC/C(C)=C/Cc1c(C)c(O)c(CO)c(CO)c1O
InChIInChI=1S/C19H28O4/c1-12(2)6-5-7-13(3)8-9-15-14(4)18(22)16(10-20)17(11-21)19(15)23/h6,8,20-23H,5,7,9-11H2,1-4H3/b13-8+
InChIKeyCOPLMNGHJNIACQ-MDWZMJQESA-N
MW320.43 g/mol
LogP3.63
Rot. Bonds7

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol (PubChem CID 58559414) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol
PubChem CID58559414
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol
SMILESCC(C)=CCC/C(C)=C/Cc1c(C)c(O)c(CO)c(CO)c1O
InChIInChI=1S/C19H28O4/c1-12(2)6-5-7-13(3)8-9-15-14(4)18(22)16(10-20)17(11-21)19(15)23/h6,8,20-23H,5,7,9-11H2,1-4H3/b13-8+
InChIKeyCOPLMNGHJNIACQ-MDWZMJQESA-N
XLogP3.63
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E,6E,10E,14E,18E,22Z,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methylnaphthalene-1,4-diol
CID 175684261
2-methyl-3-[(2E,6E,10Z,14Z,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 134823864
2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,4-diol
CID 10992743
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
2-methyl-3-[(2E,6Z,10Z,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 172914185
2-[(2Z,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 175646711
2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol
CID 163201273
2-[(2E,6E,10E,14E,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 66563646
2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 85358878
5-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl)-3-methoxy-6-methylbenzene-1,2,4-triol
CID 25203764
2-[(2E,6Z,10E,14Z,18E,22E,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 163183422
2-methyl-3-[(2Z,6Z,10Z,14E,18E,22E,26Z,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 156599551

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol (CID 58559414) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol is CC(C)=CCC/C(C)=C/Cc1c(C)c(O)c(CO)c(CO)c1O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol?
The InChIKey is COPLMNGHJNIACQ-MDWZMJQESA-N. The full InChI is InChI=1S/C19H28O4/c1-12(2)6-5-7-13(3)8-9-15-14(4)18(22)16(10-20)17(11-21)19(15)23/h6,8,20-23H,5,7,9-11H2,1-4H3/b13-8+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol has a molecular weight of 320.43 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol is sourced from PubChem (CID 58559414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).