1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate

C29H50O10 — CID 138401472

IUPAC1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate
SMILESCCCCCCC(=O)OC(=O)CCCCCCCC(=O)OCC(CO)(COC(=O)CCC)COC(=O)CCC
InChIInChI=1S/C29H50O10/c1-4-7-8-12-18-27(34)39-28(35)19-14-11-9-10-13-17-26(33)38-23-29(20-30,21-36-24(31)15-5-2)22-37-25(32)16-6-3/h30H,4-23H2,1-3H3
InChIKeyTXVQRSADWUAUFO-UHFFFAOYSA-N
MW558.71 g/mol
LogP4.97
Rot. Bonds24

About 1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate

1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate (PubChem CID 138401472) has the molecular formula C29H50O10 and a molecular weight of 558.71 g/mol. Its IUPAC name is 1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate.

Molecular Properties

Compound Name1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate
PubChem CID138401472
Molecular FormulaC29H50O10
Molecular Weight558.71 g/mol
Exact Mass558.34
IUPAC Name1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate
SMILESCCCCCCC(=O)OC(=O)CCCCCCCC(=O)OCC(CO)(COC(=O)CCC)COC(=O)CCC
InChIInChI=1S/C29H50O10/c1-4-7-8-12-18-27(34)39-28(35)19-14-11-9-10-13-17-26(33)38-23-29(20-30,21-36-24(31)15-5-2)22-37-25(32)16-6-3/h30H,4-23H2,1-3H3
InChIKeyTXVQRSADWUAUFO-UHFFFAOYSA-N
XLogP4.97
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.97
H-Bond Donors ≤ 51
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate
CID 175019515
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356

Frequently Asked Questions

What is the IUPAC name of 1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate?
The IUPAC name of 1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate (CID 138401472) is 1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate.
What is the SMILES notation for 1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate?
The canonical SMILES for 1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate is CCCCCCC(=O)OC(=O)CCCCCCCC(=O)OCC(CO)(COC(=O)CCC)COC(=O)CCC.
What is the InChIKey of 1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate?
The InChIKey is TXVQRSADWUAUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O10/c1-4-7-8-12-18-27(34)39-28(35)19-14-11-9-10-13-17-26(33)38-23-29(20-30,21-36-24(31)15-5-2)22-37-25(32)16-6-3/h30H,4-23H2,1-3H3.
What are the key properties of 1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate?
1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate has a molecular weight of 558.71 g/mol, XLogP of 4.97, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate is sourced from PubChem (CID 138401472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).