butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate

C18H35NO5 — CID 67683547

IUPACbutane;1-O-heptyl 3-O-morpholin-4-yl propanedioate
SMILESCCCC.CCCCCCCOC(=O)CC(=O)ON1CCOCC1
InChIInChI=1S/C14H25NO5.C4H10/c1-2-3-4-5-6-9-19-13(16)12-14(17)20-15-7-10-18-11-8-15;1-3-4-2/h2-12H2,1H3;3-4H2,1-2H3
InChIKeyZYEODJKLXDEGEH-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.49
Rot. Bonds10

About butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate

butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate (PubChem CID 67683547) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate.

Molecular Properties

Compound Namebutane;1-O-heptyl 3-O-morpholin-4-yl propanedioate
PubChem CID67683547
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Namebutane;1-O-heptyl 3-O-morpholin-4-yl propanedioate
SMILESCCCC.CCCCCCCOC(=O)CC(=O)ON1CCOCC1
InChIInChI=1S/C14H25NO5.C4H10/c1-2-3-4-5-6-9-19-13(16)12-14(17)20-15-7-10-18-11-8-15;1-3-4-2/h2-12H2,1H3;3-4H2,1-2H3
InChIKeyZYEODJKLXDEGEH-UHFFFAOYSA-N
XLogP3.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dioctyl propanedioate;titanium
CID 174779164
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
undecyl 2-morpholin-4-yl-2-oxoacetate
CID 6422264
octyl 2-morpholin-4-yl-2-oxoacetate
CID 6422272
2-morpholin-4-ylethyl octanoate
CID 23118480
hexadecyl N-(3-morpholin-4-ylpropyl)carbamate
CID 18968646
decyl pyrrolidin-1-yl carbonate
CID 67660179
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
hexacosyl 2-hydroxyacetate
CID 156789960
4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid
CID 174462644
butyl hexadecanoate;oxirane
CID 174596591

Frequently Asked Questions

What is the IUPAC name of butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate?
The IUPAC name of butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate (CID 67683547) is butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate.
What is the SMILES notation for butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate?
The canonical SMILES for butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate is CCCC.CCCCCCCOC(=O)CC(=O)ON1CCOCC1.
What is the InChIKey of butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate?
The InChIKey is ZYEODJKLXDEGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5.C4H10/c1-2-3-4-5-6-9-19-13(16)12-14(17)20-15-7-10-18-11-8-15;1-3-4-2/h2-12H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate?
butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate has a molecular weight of 345.48 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate is sourced from PubChem (CID 67683547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).