2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)

C27H36O8 — CID 70570069

IUPAC2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CCC(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C19H24O4.2C4H6O2/c1-2-19(15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21;2*1-3(2)4(5)6/h3-10,19-21H,2,11-14H2,1H3;2*1H2,2H3,(H,5,6)
InChIKeyKWSSUBBAQJINSU-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.26
Rot. Bonds11

About 2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)

2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid) (PubChem CID 70570069) has the molecular formula C27H36O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)
PubChem CID70570069
Molecular FormulaC27H36O8
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CCC(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C19H24O4.2C4H6O2/c1-2-19(15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21;2*1-3(2)4(5)6/h3-10,19-21H,2,11-14H2,1H3;2*1H2,2H3,(H,5,6)
InChIKeyKWSSUBBAQJINSU-UHFFFAOYSA-N
XLogP4.26
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one
CID 70468095
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one
CID 54106076
2-[4-(1-phenylpropyl)phenoxy]acetic acid
CID 101304213
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-3-methylbut-3-en-1-one
CID 122419863
4,4-bis[4-(2-hydroxyethoxy)phenyl]-2-methylidenepentanoic acid
CID 19746566
CID 162335780
CID 162335780
2-[1-[2-(2-hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethanol;bis(2-methylprop-2-enoic acid)
CID 86743802
(E,5S)-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enamide
CID 23846706
2-[4-(1-aminopropan-2-yl)phenoxy]ethanol
CID 117285604
1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-ol
CID 61071633
2-[2-[4-[(1S)-1-aminopropyl]phenoxy]ethoxy]ethanol
CID 78937234

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of 2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid) (CID 70570069) is 2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for 2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for 2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.CCC(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1.
What is the InChIKey of 2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)?
The InChIKey is KWSSUBBAQJINSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4.2C4H6O2/c1-2-19(15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21;2*1-3(2)4(5)6/h3-10,19-21H,2,11-14H2,1H3;2*1H2,2H3,(H,5,6).
What are the key properties of 2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)?
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid) has a molecular weight of 488.58 g/mol, XLogP of 4.26, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 70570069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).