3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

C42H58O4 — CID 5353875

IUPAC3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
SMILESC=CC(C)(CC/C=C(/C)CCC=C(C)C)c1cc(O)c(O)c(Oc2ccc(C(C)(C=C)CC/C=C(\C)CCC=C(C)C)cc2O)c1
InChIInChI=1S/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-38(36(43)27-34)46-39-29-35(28-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21+,33-22-
InChIKeyIIXXCYMHCAOUOF-RWHGWQAQSA-N
MW626.92 g/mol
LogP12.43
Rot. Bonds18

About 3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol (PubChem CID 5353875) has the molecular formula C42H58O4 and a molecular weight of 626.92 g/mol. Its IUPAC name is 3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
PubChem CID5353875
Molecular FormulaC42H58O4
Molecular Weight626.92 g/mol
Exact Mass626.43
IUPAC Name3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
SMILESC=CC(C)(CC/C=C(/C)CCC=C(C)C)c1cc(O)c(O)c(Oc2ccc(C(C)(C=C)CC/C=C(\C)CCC=C(C)C)cc2O)c1
InChIInChI=1S/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-38(36(43)27-34)46-39-29-35(28-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21+,33-22-
InChIKeyIIXXCYMHCAOUOF-RWHGWQAQSA-N
XLogP12.43
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 512.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
CID 162850080
5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol
CID 71117249
(6E)-2,6,10,10-tetramethylundeca-2,6-diene
CID 59164889
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
(6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol
CID 165353227
1-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-2,6-diene
CID 76549407
4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid
CID 25106251
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
CID 54371000
2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol
CID 90790566
4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile
CID 122214987
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol?
The IUPAC name of 3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol (CID 5353875) is 3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol?
The canonical SMILES for 3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol is C=CC(C)(CC/C=C(/C)CCC=C(C)C)c1cc(O)c(O)c(Oc2ccc(C(C)(C=C)CC/C=C(\C)CCC=C(C)C)cc2O)c1.
What is the InChIKey of 3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol?
The InChIKey is IIXXCYMHCAOUOF-RWHGWQAQSA-N. The full InChI is InChI=1S/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-38(36(43)27-34)46-39-29-35(28-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21+,33-22-.
What are the key properties of 3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol?
3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol has a molecular weight of 626.92 g/mol, XLogP of 12.43, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol is sourced from PubChem (CID 5353875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).