2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol

C20H40O9 — CID 87565763

IUPAC2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
SMILESCCCCOC(CC(=O)O)C(=O)O.OCCCCOCCCCOCCCCO
InChIInChI=1S/C12H26O4.C8H14O5/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14;1-2-3-4-13-6(8(11)12)5-7(9)10/h13-14H,1-12H2;6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyGXXJXYXXDXRJRI-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.08
Rot. Bonds20

About 2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol

2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol (PubChem CID 87565763) has the molecular formula C20H40O9 and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol.

Molecular Properties

Compound Name2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
PubChem CID87565763
Molecular FormulaC20H40O9
Molecular Weight424.53 g/mol
Exact Mass424.27
IUPAC Name2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
SMILESCCCCOC(CC(=O)O)C(=O)O.OCCCCOCCCCOCCCCO
InChIInChI=1S/C12H26O4.C8H14O5/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14;1-2-3-4-13-6(8(11)12)5-7(9)10/h13-14H,1-12H2;6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyGXXJXYXXDXRJRI-UHFFFAOYSA-N
XLogP2.08
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-butoxybutanedioic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87566877
2-nonadecoxybutanedioic acid
CID 122611322
2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol
CID 87566742
acetic acid;butane-1,4-diol;1-butoxybutane
CID 87650498
2-(3-nonoxypropoxy)hexanoic acid
CID 175887191
propane-1,2-diol;2-propoxybutanedioic acid
CID 87565394
acetic acid;3-butoxypropan-1-ol
CID 71441465
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
(2R)-2-ethoxybutanedioic acid
CID 101245963
4-(4-propan-2-yloxybutoxy)butan-1-ol
CID 19930592
2-decoxydecanoic acid
CID 152638766
5-octoxypentan-1-ol
CID 22407981

Frequently Asked Questions

What is the IUPAC name of 2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol?
The IUPAC name of 2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol (CID 87565763) is 2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol.
What is the SMILES notation for 2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol?
The canonical SMILES for 2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol is CCCCOC(CC(=O)O)C(=O)O.OCCCCOCCCCOCCCCO.
What is the InChIKey of 2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol?
The InChIKey is GXXJXYXXDXRJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4.C8H14O5/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14;1-2-3-4-13-6(8(11)12)5-7(9)10/h13-14H,1-12H2;6H,2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol?
2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol has a molecular weight of 424.53 g/mol, XLogP of 2.08, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol is sourced from PubChem (CID 87565763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).