[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate

C17H34O8 — CID 87881356

IUPAC[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
SMILESCCCCCCC(=O)OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C17H34O8/c1-2-3-4-5-6-15(23)25-14-17(10-21,11-22)13-24-12-16(7-18,8-19)9-20/h18-22H,2-14H2,1H3
InChIKeyVZPQKLQVRYVYEG-UHFFFAOYSA-N
MW366.45 g/mol
LogP-0.55
Rot. Bonds16

About [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate

[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate (PubChem CID 87881356) has the molecular formula C17H34O8 and a molecular weight of 366.45 g/mol. Its IUPAC name is [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate.

Molecular Properties

Compound Name[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
PubChem CID87881356
Molecular FormulaC17H34O8
Molecular Weight366.45 g/mol
Exact Mass366.23
IUPAC Name[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
SMILESCCCCCCC(=O)OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C17H34O8/c1-2-3-4-5-6-15(23)25-14-17(10-21,11-22)13-24-12-16(7-18,8-19)9-20/h18-22H,2-14H2,1H3
InChIKeyVZPQKLQVRYVYEG-UHFFFAOYSA-N
XLogP-0.55
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
CID 165179854
[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(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate
CID 19938499
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate?
The IUPAC name of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate (CID 87881356) is [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate.
What is the SMILES notation for [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate?
The canonical SMILES for [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate is CCCCCCC(=O)OCC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate?
The InChIKey is VZPQKLQVRYVYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O8/c1-2-3-4-5-6-15(23)25-14-17(10-21,11-22)13-24-12-16(7-18,8-19)9-20/h18-22H,2-14H2,1H3.
What are the key properties of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate?
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate has a molecular weight of 366.45 g/mol, XLogP of -0.55, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate is sourced from PubChem (CID 87881356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).