[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate

C30H58O7 — CID 101287211

IUPAC[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
SMILESCCC(CO)(COC(=O)CCCCCCCCCCCO)COC(=O)CCCCCCCCCCCO
InChIInChI=1S/C30H58O7/c1-2-30(25-33,26-36-28(34)21-17-13-9-5-3-7-11-15-19-23-31)27-37-29(35)22-18-14-10-6-4-8-12-16-20-24-32/h31-33H,2-27H2,1H3
InChIKeyCUYVOQLNROKCIF-UHFFFAOYSA-N
MW530.79 g/mol
LogP6.25
Rot. Bonds28

About [2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate

[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate (PubChem CID 101287211) has the molecular formula C30H58O7 and a molecular weight of 530.79 g/mol. Its IUPAC name is [2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate.

Molecular Properties

Compound Name[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
PubChem CID101287211
Molecular FormulaC30H58O7
Molecular Weight530.79 g/mol
Exact Mass530.42
IUPAC Name[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
SMILESCCC(CO)(COC(=O)CCCCCCCCCCCO)COC(=O)CCCCCCCCCCCO
InChIInChI=1S/C30H58O7/c1-2-30(25-33,26-36-28(34)21-17-13-9-5-3-7-11-15-19-23-31)27-37-29(35)22-18-14-10-6-4-8-12-16-20-24-32/h31-33H,2-27H2,1H3
InChIKeyCUYVOQLNROKCIF-UHFFFAOYSA-N
XLogP6.25
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate
CID 101287220
2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate
CID 101287178
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
[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
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
CID 101287111

Frequently Asked Questions

What is the IUPAC name of [2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate?
The IUPAC name of [2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate (CID 101287211) is [2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate.
What is the SMILES notation for [2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate?
The canonical SMILES for [2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate is CCC(CO)(COC(=O)CCCCCCCCCCCO)COC(=O)CCCCCCCCCCCO.
What is the InChIKey of [2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate?
The InChIKey is CUYVOQLNROKCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O7/c1-2-30(25-33,26-36-28(34)21-17-13-9-5-3-7-11-15-19-23-31)27-37-29(35)22-18-14-10-6-4-8-12-16-20-24-32/h31-33H,2-27H2,1H3.
What are the key properties of [2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate?
[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate has a molecular weight of 530.79 g/mol, XLogP of 6.25, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate is sourced from PubChem (CID 101287211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).