4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol

C21H30O2 — CID 140650993

IUPAC4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCc1ccc(O)c(O)c1
InChIInChI=1S/C21H30O2/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-13-14-20(22)21(23)15-19/h7,9,11,13-15,22-23H,5-6,8,10,12H2,1-4H3
InChIKeyUORFDSYYFFUUBF-UHFFFAOYSA-N
MW314.47 g/mol
LogP6.06
Rot. Bonds8

About 4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol

4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol (PubChem CID 140650993) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol
PubChem CID140650993
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCc1ccc(O)c(O)c1
InChIInChI=1S/C21H30O2/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-13-14-20(22)21(23)15-19/h7,9,11,13-15,22-23H,5-6,8,10,12H2,1-4H3
InChIKeyUORFDSYYFFUUBF-UHFFFAOYSA-N
XLogP6.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 101222163
2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
CID 54371000
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 59444407
lithium 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-ethylbenzene-1,3-diol
CID 167459395
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
CID 25244264
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate
CID 70493961
2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
CID 5365915
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
2,3-dimethyl-5-[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 155295733
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859

Frequently Asked Questions

What is the IUPAC name of 4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol?
The IUPAC name of 4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol (CID 140650993) is 4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol.
What is the SMILES notation for 4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol?
The canonical SMILES for 4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol is CC(C)=CCCC(C)=CCCC(C)=CCc1ccc(O)c(O)c1.
What is the InChIKey of 4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol?
The InChIKey is UORFDSYYFFUUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-13-14-20(22)21(23)15-19/h7,9,11,13-15,22-23H,5-6,8,10,12H2,1-4H3.
What are the key properties of 4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol?
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol has a molecular weight of 314.47 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol is sourced from PubChem (CID 140650993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).