heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

C13H28O6 — CID 87510106

IUPACheptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESCCCCCCC(=O)O.OCCOCCOCCO
InChIInChI=1S/C7H14O2.C6H14O4/c1-2-3-4-5-6-7(8)9;7-1-3-9-5-6-10-4-2-8/h2-6H2,1H3,(H,8,9);7-8H,1-6H2
InChIKeyIQJWWKYQAXQLRE-UHFFFAOYSA-N
MW280.36 g/mol
LogP1.05
Rot. Bonds12

About heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (PubChem CID 87510106) has the molecular formula C13H28O6 and a molecular weight of 280.36 g/mol. Its IUPAC name is heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.

Molecular Properties

Compound Nameheptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
PubChem CID87510106
Molecular FormulaC13H28O6
Molecular Weight280.36 g/mol
Exact Mass280.19
IUPAC Nameheptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESCCCCCCC(=O)O.OCCOCCOCCO
InChIInChI=1S/C7H14O2.C6H14O4/c1-2-3-4-5-6-7(8)9;7-1-3-9-5-6-10-4-2-8/h2-6H2,1H3,(H,8,9);7-8H,1-6H2
InChIKeyIQJWWKYQAXQLRE-UHFFFAOYSA-N
XLogP1.05
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442
dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid
CID 88843146
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;tricosa-10,12-diynoic acid
CID 87841478
15-pentoxypentadecanoic acid
CID 89280169
bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol
CID 159827287
acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid
CID 173013662
2-(2-ethoxyethoxy)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 175146273
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
2-[2-(2-hydroxyethoxy)ethoxy]ethyl icosanoate
CID 176892143
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hexadecanoate
CID 139595451
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139596714
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139595493

Frequently Asked Questions

What is the IUPAC name of heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The IUPAC name of heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (CID 87510106) is heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.
What is the SMILES notation for heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The canonical SMILES for heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is CCCCCCC(=O)O.OCCOCCOCCO.
What is the InChIKey of heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The InChIKey is IQJWWKYQAXQLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H14O4/c1-2-3-4-5-6-7(8)9;7-1-3-9-5-6-10-4-2-8/h2-6H2,1H3,(H,8,9);7-8H,1-6H2.
What are the key properties of heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol has a molecular weight of 280.36 g/mol, XLogP of 1.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is sourced from PubChem (CID 87510106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).