bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate

C20H30O10 — CID 57010985

IUPACbis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate
SMILESO=C(CCC(=O)OCCCC1(O)CCOC(=O)C1)OCCCC1(O)CCOC(=O)C1
InChIInChI=1S/C20H30O10/c21-15(27-9-1-5-19(25)7-11-29-17(23)13-19)3-4-16(22)28-10-2-6-20(26)8-12-30-18(24)14-20/h25-26H,1-14H2
InChIKeyCEUSPYOLOIAFNG-UHFFFAOYSA-N
MW430.45 g/mol
LogP0.55
Rot. Bonds11

About bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate

bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate (PubChem CID 57010985) has the molecular formula C20H30O10 and a molecular weight of 430.45 g/mol. Its IUPAC name is bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate.

Molecular Properties

Compound Namebis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate
PubChem CID57010985
Molecular FormulaC20H30O10
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Namebis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate
SMILESO=C(CCC(=O)OCCCC1(O)CCOC(=O)C1)OCCCC1(O)CCOC(=O)C1
InChIInChI=1S/C20H30O10/c21-15(27-9-1-5-19(25)7-11-29-17(23)13-19)3-4-16(22)28-10-2-6-20(26)8-12-30-18(24)14-20/h25-26H,1-14H2
InChIKeyCEUSPYOLOIAFNG-UHFFFAOYSA-N
XLogP0.55
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate
CID 135231575
bis(4-chlorobutyl) butanedioate
CID 87755662
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate
CID 160965855
(4-ethyl-2-oxooxan-4-yl) acetate
CID 89198151
(4-methyl-2-oxooxan-4-yl) 2-methylpropanoate
CID 71022077
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
ethyl 3-(3-hydroxyoxan-3-yl)propanoate
CID 66322542
ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one
CID 160658385
3-(1-hydroxycyclobutyl)propyl benzoate
CID 90079959
bis(4-bromobutyl) butanedioate
CID 90257094
11-(2-oxooxolan-3-yl)undecyl butanoate
CID 70573527
butyl hexadecanoate;oxirane
CID 174596591

Frequently Asked Questions

What is the IUPAC name of bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate?
The IUPAC name of bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate (CID 57010985) is bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate.
What is the SMILES notation for bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate?
The canonical SMILES for bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate is O=C(CCC(=O)OCCCC1(O)CCOC(=O)C1)OCCCC1(O)CCOC(=O)C1.
What is the InChIKey of bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate?
The InChIKey is CEUSPYOLOIAFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O10/c21-15(27-9-1-5-19(25)7-11-29-17(23)13-19)3-4-16(22)28-10-2-6-20(26)8-12-30-18(24)14-20/h25-26H,1-14H2.
What are the key properties of bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate?
bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate has a molecular weight of 430.45 g/mol, XLogP of 0.55, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-hydroxy-2-oxooxan-4-yl)propyl] butanedioate is sourced from PubChem (CID 57010985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).