1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol

C58H112O — CID 175425694

IUPAC1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCCCCCCC1=C(CCCCCCCCCCCCC)C(CCCCCCCCCCCCC)C(O)(CCCCCCCCCCCCC)C=C1
InChIInChI=1S/C58H112O/c1-5-9-13-17-21-25-29-33-37-41-45-49-55-52-54-58(59,53-48-44-40-36-32-28-24-20-16-12-8-4)57(51-47-43-39-35-31-27-23-19-15-11-7-3)56(55)50-46-42-38-34-30-26-22-18-14-10-6-2/h52,54,57,59H,5-51,53H2,1-4H3
InChIKeyIXWYFEWWVWHZEC-UHFFFAOYSA-N
MW825.53 g/mol
LogP21.00
Rot. Bonds48

About 1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol

1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol (PubChem CID 175425694) has the molecular formula C58H112O and a molecular weight of 825.53 g/mol. Its IUPAC name is 1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol
PubChem CID175425694
Molecular FormulaC58H112O
Molecular Weight825.53 g/mol
Exact Mass824.87
IUPAC Name1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCCCCCCC1=C(CCCCCCCCCCCCC)C(CCCCCCCCCCCCC)C(O)(CCCCCCCCCCCCC)C=C1
InChIInChI=1S/C58H112O/c1-5-9-13-17-21-25-29-33-37-41-45-49-55-52-54-58(59,53-48-44-40-36-32-28-24-20-16-12-8-4)57(51-47-43-39-35-31-27-23-19-15-11-7-3)56(55)50-46-42-38-34-30-26-22-18-14-10-6-2/h52,54,57,59H,5-51,53H2,1-4H3
InChIKeyIXWYFEWWVWHZEC-UHFFFAOYSA-N
XLogP21.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.53
LogP ≤ 521.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol
CID 172729021
5-decyl-5-methyl-2-pentylcyclohexa-1,3-dien-1-ol
CID 68923292
6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol
CID 175818096
1-heptyl-3-hexyl-5-(2-hydroxyethyl)-2-trimethylsilylcyclopenta-2,4-dien-1-ol
CID 101018809
1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione
CID 175832521
4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol
CID 139601382
6-octyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 141330594
3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene
CID 118625243
5-pentyl-1,2-dipropylcyclopenta-1,3-diene
CID 174262023
4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 154210233
(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
CID 101350451
cis-(1S,2S)-1,2-dihexylcyclopropan-1-ol
CID 14921306

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol (CID 175425694) is 1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol is CCCCCCCCCCCCCC1=C(CCCCCCCCCCCCC)C(CCCCCCCCCCCCC)C(O)(CCCCCCCCCCCCC)C=C1.
What is the InChIKey of 1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is IXWYFEWWVWHZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H112O/c1-5-9-13-17-21-25-29-33-37-41-45-49-55-52-54-58(59,53-48-44-40-36-32-28-24-20-16-12-8-4)57(51-47-43-39-35-31-27-23-19-15-11-7-3)56(55)50-46-42-38-34-30-26-22-18-14-10-6-2/h52,54,57,59H,5-51,53H2,1-4H3.
What are the key properties of 1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol?
1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 825.53 g/mol, XLogP of 21.00, 48 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 175425694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).