2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol

C29H50O13 — CID 174925234

IUPAC2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol
SMILESCCCCOCCOCCO.CCOC(=O)CCC(=O)OCC.O=C(O)CCCC(=O)O.OCCOc1ccccc1
InChIInChI=1S/C8H14O4.C8H18O3.C8H10O2.C5H8O4/c1-3-11-7(9)5-6-8(10)12-4-2;1-2-3-5-10-7-8-11-6-4-9;9-6-7-10-8-4-2-1-3-5-8;6-4(7)2-1-3-5(8)9/h3-6H2,1-2H3;9H,2-8H2,1H3;1-5,9H,6-7H2;1-3H2,(H,6,7)(H,8,9)
InChIKeySQNSUSYUUOPQAH-UHFFFAOYSA-N
MW606.71 g/mol
LogP3.09
Rot. Bonds20

About 2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol

2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol (PubChem CID 174925234) has the molecular formula C29H50O13 and a molecular weight of 606.71 g/mol. Its IUPAC name is 2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol.

Molecular Properties

Compound Name2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol
PubChem CID174925234
Molecular FormulaC29H50O13
Molecular Weight606.71 g/mol
Exact Mass606.33
IUPAC Name2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol
SMILESCCCCOCCOCCO.CCOC(=O)CCC(=O)OCC.O=C(O)CCCC(=O)O.OCCOc1ccccc1
InChIInChI=1S/C8H14O4.C8H18O3.C8H10O2.C5H8O4/c1-3-11-7(9)5-6-8(10)12-4-2;1-2-3-5-10-7-8-11-6-4-9;9-6-7-10-8-4-2-1-3-5-8;6-4(7)2-1-3-5(8)9/h3-6H2,1-2H3;9H,2-8H2,1H3;1-5,9H,6-7H2;1-3H2,(H,6,7)(H,8,9)
InChIKeySQNSUSYUUOPQAH-UHFFFAOYSA-N
XLogP3.09
TPSA195.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
2-butoxyethyl acetate;2-phenoxyethyl acetate
CID 159790412
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
butoxybenzene;2-ethoxyacetic acid
CID 174498357
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
5-butoxy-5-oxopentanoic acid;ethane-1,2-diol
CID 174901501
2-[2-(2-dodecoxyethoxy)ethoxy]ethanol;ethylbenzene;2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 91565565
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene
CID 158591710
bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442
acetic acid;butoxybenzene
CID 162338086

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol?
The IUPAC name of 2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol (CID 174925234) is 2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol.
What is the SMILES notation for 2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol?
The canonical SMILES for 2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol is CCCCOCCOCCO.CCOC(=O)CCC(=O)OCC.O=C(O)CCCC(=O)O.OCCOc1ccccc1.
What is the InChIKey of 2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol?
The InChIKey is SQNSUSYUUOPQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C8H18O3.C8H10O2.C5H8O4/c1-3-11-7(9)5-6-8(10)12-4-2;1-2-3-5-10-7-8-11-6-4-9;9-6-7-10-8-4-2-1-3-5-8;6-4(7)2-1-3-5(8)9/h3-6H2,1-2H3;9H,2-8H2,1H3;1-5,9H,6-7H2;1-3H2,(H,6,7)(H,8,9).
What are the key properties of 2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol?
2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol has a molecular weight of 606.71 g/mol, XLogP of 3.09, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethoxy)ethanol;diethyl butanedioate;pentanedioic acid;2-phenoxyethanol is sourced from PubChem (CID 174925234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).