Nonaprenylhydroquinone

C51H82O2 — CID 129847871

IUPAC4-(3-methylbut-2-enoxy)-2,3,3,4,5,5,6,6-octakis(3-methylbut-2-enyl)cyclohexen-1-ol
SMILESCC(=CCC1=C(C(C(C(C1(CC=C(C)C)CC=C(C)C)(CC=C(C)C)OCC=C(C)C)(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O)C
InChIInChI=1S/C51H82O2/c1-37(2)19-20-46-47(52)49(31-23-40(7)8,32-24-41(9)10)50(33-25-42(11)12,34-26-43(13)14)51(35-27-44(15)16,53-36-28-45(17)18)48(46,29-21-38(3)4)30-22-39(5)6/h19,21-28,52H,20,29-36H2,1-18H3
InChIKeyIHXIMXXOXHVYMH-UHFFFAOYSA-N
MW727.20 g/mol
LogP16.90
Rot. Bonds19

About Nonaprenylhydroquinone

Nonaprenylhydroquinone (PubChem CID 129847871) has the molecular formula C51H82O2 and a molecular weight of 727.20 g/mol. Its IUPAC name is 4-(3-methylbut-2-enoxy)-2,3,3,4,5,5,6,6-octakis(3-methylbut-2-enyl)cyclohexen-1-ol.

Molecular Properties

Compound NameNonaprenylhydroquinone
PubChem CID129847871
Molecular FormulaC51H82O2
Molecular Weight727.20 g/mol
Exact Mass726.63
IUPAC Name4-(3-methylbut-2-enoxy)-2,3,3,4,5,5,6,6-octakis(3-methylbut-2-enyl)cyclohexen-1-ol
SMILESCC(=CCC1=C(C(C(C(C1(CC=C(C)C)CC=C(C)C)(CC=C(C)C)OCC=C(C)C)(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O)C
InChIInChI=1S/C51H82O2/c1-37(2)19-20-46-47(52)49(31-23-40(7)8,32-24-41(9)10)50(33-25-42(11)12,34-26-43(13)14)51(35-27-44(15)16,53-36-28-45(17)18)48(46,29-21-38(3)4)30-22-39(5)6/h19,21-28,52H,20,29-36H2,1-18H3
InChIKeyIHXIMXXOXHVYMH-UHFFFAOYSA-N
XLogP16.90
TPSA29.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms53
Complexity1460

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.20
LogP ≤ 516.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-ol
CID 71339001
11R-methoxy-5,9,13-proharzitrien-3-OL
CID 156581677
Hydroxy-nonaprenylhydroquinone
CID 129862402
(2R,5R,8R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-ol
CID 134838724
Heptaprenylhydroquinone
CID 138393254
(6R,11R,12R)-6-methoxy-4,8,14,15,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),4,8-trien-12-ol
CID 172014201
2,6,6,10-Tetramethyl-1-oxaspiro[4.5]dec-9-en-7-ol
CID 10998301
1,3,5,5-Tetratert-butylcyclohex-2-ene-1,4-diol
CID 19606745
3-(3,7-Dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol
CID 59229158
4-Ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol
CID 59229198
4-Ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol
CID 59229199
4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol
CID 59229217

Frequently Asked Questions

What is the IUPAC name of Nonaprenylhydroquinone?
The IUPAC name of Nonaprenylhydroquinone (CID 129847871) is 4-(3-methylbut-2-enoxy)-2,3,3,4,5,5,6,6-octakis(3-methylbut-2-enyl)cyclohexen-1-ol.
What is the SMILES notation for Nonaprenylhydroquinone?
The canonical SMILES for Nonaprenylhydroquinone is CC(=CCC1=C(C(C(C(C1(CC=C(C)C)CC=C(C)C)(CC=C(C)C)OCC=C(C)C)(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O)C.
What is the InChIKey of Nonaprenylhydroquinone?
The InChIKey is IHXIMXXOXHVYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H82O2/c1-37(2)19-20-46-47(52)49(31-23-40(7)8,32-24-41(9)10)50(33-25-42(11)12,34-26-43(13)14)51(35-27-44(15)16,53-36-28-45(17)18)48(46,29-21-38(3)4)30-22-39(5)6/h19,21-28,52H,20,29-36H2,1-18H3.
What are the key properties of Nonaprenylhydroquinone?
Nonaprenylhydroquinone has a molecular weight of 727.20 g/mol, XLogP of 16.90, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Nonaprenylhydroquinone is sourced from PubChem (CID 129847871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).