ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol

C39H81NO4 — CID 176570765

IUPACethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol
SMILESC=CO.CC.CCCCCCCCCCCCCCCCN(CCO)CCCCCC1CCC(CCCCC)CC1.O=CO
InChIInChI=1S/C34H69NO.C2H4O.C2H6.CH2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-29-35(31-32-36)30-22-18-20-24-34-27-25-33(26-28-34)23-19-6-4-2;1-2-3;1-2;2-1-3/h33-34,36H,3-32H2,1-2H3;2-3H,1H2;1-2H3;1H,(H,2,3)
InChIKeyBTLJSFUYJYQTSI-UHFFFAOYSA-N
MW628.08 g/mol
LogP12.12
Rot. Bonds27

About ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol

ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol (PubChem CID 176570765) has the molecular formula C39H81NO4 and a molecular weight of 628.08 g/mol. Its IUPAC name is ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol.

Molecular Properties

Compound Nameethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol
PubChem CID176570765
Molecular FormulaC39H81NO4
Molecular Weight628.08 g/mol
Exact Mass627.62
IUPAC Nameethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol
SMILESC=CO.CC.CCCCCCCCCCCCCCCCN(CCO)CCCCCC1CCC(CCCCC)CC1.O=CO
InChIInChI=1S/C34H69NO.C2H4O.C2H6.CH2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-29-35(31-32-36)30-22-18-20-24-34-27-25-33(26-28-34)23-19-6-4-2;1-2-3;1-2;2-1-3/h33-34,36H,3-32H2,1-2H3;2-3H,1H2;1-2H3;1H,(H,2,3)
InChIKeyBTLJSFUYJYQTSI-UHFFFAOYSA-N
XLogP12.12
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 512.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid
CID 145342433
(4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate
CID 129232936
methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane
CID 145328511
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
2-[7-cyclopentadecylheptyl(10-propan-2-ylhexadecyl)amino]ethanol
CID 177194022
2-[butyl(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 161305073
2-[2-hydroxyethyl(octadecyl)amino]ethanol;hydrochloride
CID 22999610
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dipentylpentan-1-amine
CID 158613342
3-[hexyl(2-hydroxyethyl)amino]propan-1-ol
CID 138077793
2-[octadecyl(propyl)amino]ethanol
CID 151447456

Frequently Asked Questions

What is the IUPAC name of ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol?
The IUPAC name of ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol (CID 176570765) is ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol.
What is the SMILES notation for ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol?
The canonical SMILES for ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol is C=CO.CC.CCCCCCCCCCCCCCCCN(CCO)CCCCCC1CCC(CCCCC)CC1.O=CO.
What is the InChIKey of ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol?
The InChIKey is BTLJSFUYJYQTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69NO.C2H4O.C2H6.CH2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-29-35(31-32-36)30-22-18-20-24-34-27-25-33(26-28-34)23-19-6-4-2;1-2-3;1-2;2-1-3/h33-34,36H,3-32H2,1-2H3;2-3H,1H2;1-2H3;1H,(H,2,3).
What are the key properties of ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol?
ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol has a molecular weight of 628.08 g/mol, XLogP of 12.12, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol is sourced from PubChem (CID 176570765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).