1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol

C20H42O9 — CID 19805212

IUPAC1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
SMILESCCCCCC(=O)OC(O)CCC.OCCOCCOCCOCCOCCO
InChIInChI=1S/C10H22O6.C10H20O3/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12;1-3-5-6-8-10(12)13-9(11)7-4-2/h11-12H,1-10H2;9,11H,3-8H2,1-2H3
InChIKeyKYKUGOKMVWGRIE-UHFFFAOYSA-N
MW426.55 g/mol
LogP1.27
Rot. Bonds20

About 1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol

1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 19805212) has the molecular formula C20H42O9 and a molecular weight of 426.55 g/mol. Its IUPAC name is 1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
PubChem CID19805212
Molecular FormulaC20H42O9
Molecular Weight426.55 g/mol
Exact Mass426.28
IUPAC Name1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
SMILESCCCCCC(=O)OC(O)CCC.OCCOCCOCCOCCOCCO
InChIInChI=1S/C10H22O6.C10H20O3/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12;1-3-5-6-8-10(12)13-9(11)7-4-2/h11-12H,1-10H2;9,11H,3-8H2,1-2H3
InChIKeyKYKUGOKMVWGRIE-UHFFFAOYSA-N
XLogP1.27
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

1-hydroxybutyl tetradecanoate
CID 141075613
bis(1-hydroxybutyl) hexanedioate
CID 88811322
1-hydroxybutyl 6-hydroxyhexanoate
CID 87263583
1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate
CID 23498296
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139594206
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
2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139595421
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-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
10-(1-hydroxybutoxy)-10-oxodecanoate
CID 18183031
2-(2-hydroxyethoxy)ethyl dodecaneperoxoate
CID 174716237

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol (CID 19805212) is 1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol is CCCCCC(=O)OC(O)CCC.OCCOCCOCCOCCOCCO.
What is the InChIKey of 1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol?
The InChIKey is KYKUGOKMVWGRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O6.C10H20O3/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12;1-3-5-6-8-10(12)13-9(11)7-4-2/h11-12H,1-10H2;9,11H,3-8H2,1-2H3.
What are the key properties of 1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol?
1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 426.55 g/mol, XLogP of 1.27, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 19805212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).