1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol

C69H138O2 — CID 18757675

IUPAC1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol
SMILESCCCCCCCCCCC(CCCCCCCC)CC1(CCOC(C)O)CCCC1(CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C69H138O2/c1-8-14-20-26-32-35-41-47-52-65(51-44-38-29-23-17-11-4)61-68(59-60-71-64(7)70)57-50-58-69(68,62-66(53-45-39-30-24-18-12-5)55-48-42-36-33-27-21-15-9-2)63-67(54-46-40-31-25-19-13-6)56-49-43-37-34-28-22-16-10-3/h64-67,70H,8-63H2,1-7H3
InChIKeyHHBLBKHVCQVYOT-UHFFFAOYSA-N
MW999.86 g/mol
LogP24.75
Rot. Bonds58

About 1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol

1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol (PubChem CID 18757675) has the molecular formula C69H138O2 and a molecular weight of 999.86 g/mol. Its IUPAC name is 1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol.

Molecular Properties

Compound Name1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol
PubChem CID18757675
Molecular FormulaC69H138O2
Molecular Weight999.86 g/mol
Exact Mass999.07
IUPAC Name1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol
SMILESCCCCCCCCCCC(CCCCCCCC)CC1(CCOC(C)O)CCCC1(CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C69H138O2/c1-8-14-20-26-32-35-41-47-52-65(51-44-38-29-23-17-11-4)61-68(59-60-71-64(7)70)57-50-58-69(68,62-66(53-45-39-30-24-18-12-5)55-48-42-36-33-27-21-15-9-2)63-67(54-46-40-31-25-19-13-6)56-49-43-37-34-28-22-16-10-3/h64-67,70H,8-63H2,1-7H3
InChIKeyHHBLBKHVCQVYOT-UHFFFAOYSA-N
XLogP24.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds58
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.86
LogP ≤ 524.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(6,6-Diethoxy-3-ethylhexyl)-1,1,5-trimethylcyclopentane
CID 25004186
(2S)-2-[2-(2,2-diethoxyethoxy)ethyl]-1,1,5-trimethylcyclopentane
CID 72710084
(2R)-2-[2-(2,2-diethoxyethoxy)ethyl]-1,1,5-trimethylcyclopentane
CID 72710088
1-Ethoxy-2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethanol
CID 17855135
2-[2-[1,2,2-Tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol
CID 17975564
1-(3-Hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol
CID 56983008
3,5,5-Trimethyl-1-tridecoxyhexan-1-ol
CID 56994799
1-(2-Ethyl-2,3,3,4-tetramethylcyclopentyl)oxyethanol
CID 68065590
1-[[2-(Hydroxymethyl)-3-(2-methylpropyl)-5-propan-2-ylcyclopentyl]methoxy]ethanol
CID 68240788
4-[(3,5-Diethyl-2-methylcyclopentyl)methyl]-4-ethyloxolan-2-ol
CID 70950588
2-ethyl-1-[(4R)-4-ethyl-2,2,3,3-tetramethylcyclopentyl]oxy-2,4,4-trimethylpentan-1-ol
CID 71047328
1-[2-[(4S)-2-ethyl-4-methylcyclopentyl]ethoxy]-2-methylpropan-1-ol
CID 71107962

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol?
The IUPAC name of 1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol (CID 18757675) is 1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol.
What is the SMILES notation for 1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol?
The canonical SMILES for 1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol is CCCCCCCCCCC(CCCCCCCC)CC1(CCOC(C)O)CCCC1(CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol?
The InChIKey is HHBLBKHVCQVYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H138O2/c1-8-14-20-26-32-35-41-47-52-65(51-44-38-29-23-17-11-4)61-68(59-60-71-64(7)70)57-50-58-69(68,62-66(53-45-39-30-24-18-12-5)55-48-42-36-33-27-21-15-9-2)63-67(54-46-40-31-25-19-13-6)56-49-43-37-34-28-22-16-10-3/h64-67,70H,8-63H2,1-7H3.
What are the key properties of 1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol?
1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol has a molecular weight of 999.86 g/mol, XLogP of 24.75, 58 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1,2,2-tris(2-octyldodecyl)cyclopentyl]ethoxy]ethanol is sourced from PubChem (CID 18757675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).