butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C19H36O6 — CID 175441647

IUPACbutane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC(=O)CCC(=O)O.CC1(C)C2CCC1(C)C(O)C2.OCCCCO
InChIInChI=1S/C10H18O.C5H8O3.C4H10O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-4(6)2-3-5(7)8;5-3-1-2-4-6/h7-8,11H,4-6H2,1-3H3;2-3H2,1H3,(H,7,8);5-6H,1-4H2
InChIKeyXSGRXHWKARJEQM-UHFFFAOYSA-N
MW360.49 g/mol
LogP2.38
Rot. Bonds6

About butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 175441647) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Namebutane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID175441647
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Namebutane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC(=O)CCC(=O)O.CC1(C)C2CCC1(C)C(O)C2.OCCCCO
InChIInChI=1S/C10H18O.C5H8O3.C4H10O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-4(6)2-3-5(7)8;5-3-1-2-4-6/h7-8,11H,4-6H2,1-3H3;2-3H2,1H3,(H,7,8);5-6H,1-4H2
InChIKeyXSGRXHWKARJEQM-UHFFFAOYSA-N
XLogP2.38
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 175441647) is butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC(=O)CCC(=O)O.CC1(C)C2CCC1(C)C(O)C2.OCCCCO.
What is the InChIKey of butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is XSGRXHWKARJEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C5H8O3.C4H10O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-4(6)2-3-5(7)8;5-3-1-2-4-6/h7-8,11H,4-6H2,1-3H3;2-3H2,1H3,(H,7,8);5-6H,1-4H2.
What are the key properties of butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 360.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;4-oxopentanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 175441647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).