2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol

C18H34O10 — CID 87567102

IUPAC2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol
SMILESCCCCOC(CC(=O)O)(CC(=O)O)C(=O)O.OCCCCOCCCCO
InChIInChI=1S/C10H16O7.C8H18O3/c1-2-3-4-17-10(9(15)16,5-7(11)12)6-8(13)14;9-5-1-3-7-11-8-4-2-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16);9-10H,1-8H2
InChIKeyUUXVHWPHKFBHSP-UHFFFAOYSA-N
MW410.46 g/mol
LogP1.12
Rot. Bonds17

About 2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol

2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol (PubChem CID 87567102) has the molecular formula C18H34O10 and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol.

Molecular Properties

Compound Name2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol
PubChem CID87567102
Molecular FormulaC18H34O10
Molecular Weight410.46 g/mol
Exact Mass410.22
IUPAC Name2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol
SMILESCCCCOC(CC(=O)O)(CC(=O)O)C(=O)O.OCCCCOCCCCO
InChIInChI=1S/C10H16O7.C8H18O3/c1-2-3-4-17-10(9(15)16,5-7(11)12)6-8(13)14;9-5-1-3-7-11-8-4-2-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16);9-10H,1-8H2
InChIKeyUUXVHWPHKFBHSP-UHFFFAOYSA-N
XLogP1.12
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxy-2-octylbutanedioic acid
CID 54422145
2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid
CID 58640862
2-(2-hydroxyethoxy)propane-1,2,3-tricarboxylic acid
CID 57221790
acetic acid;butane-1,4-diol;1-butoxybutane
CID 87650498
2-butoxy-2-propylpentanoic acid
CID 114989192
acetic acid;3-butoxypropan-1-ol
CID 71441465
2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
CID 175054838
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
2-decoxy-2-ethylbutanoic acid
CID 138578040
9-nonoxynonan-1-ol
CID 57318642
5-octoxypentan-1-ol
CID 22407981
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744

Frequently Asked Questions

What is the IUPAC name of 2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol?
The IUPAC name of 2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol (CID 87567102) is 2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol.
What is the SMILES notation for 2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol?
The canonical SMILES for 2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol is CCCCOC(CC(=O)O)(CC(=O)O)C(=O)O.OCCCCOCCCCO.
What is the InChIKey of 2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol?
The InChIKey is UUXVHWPHKFBHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7.C8H18O3/c1-2-3-4-17-10(9(15)16,5-7(11)12)6-8(13)14;9-5-1-3-7-11-8-4-2-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16);9-10H,1-8H2.
What are the key properties of 2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol?
2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol has a molecular weight of 410.46 g/mol, XLogP of 1.12, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol is sourced from PubChem (CID 87567102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).