[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate

C14H28O5 — CID 87644917

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
SMILESCC(C)CCCCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C14H28O5/c1-12(2)6-4-3-5-7-13(18)19-11-14(8-15,9-16)10-17/h12,15-17H,3-11H2,1-2H3
InChIKeyCVVYXKOJFHKFQT-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.10
Rot. Bonds11

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate (PubChem CID 87644917) has the molecular formula C14H28O5 and a molecular weight of 276.37 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
PubChem CID87644917
Molecular FormulaC14H28O5
Molecular Weight276.37 g/mol
Exact Mass276.19
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
SMILESCC(C)CCCCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C14H28O5/c1-12(2)6-4-3-5-7-13(18)19-11-14(8-15,9-16)10-17/h12,15-17H,3-11H2,1-2H3
InChIKeyCVVYXKOJFHKFQT-UHFFFAOYSA-N
XLogP1.10
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
CID 122221266
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
9-methyldecyl 13-methyltetradecanoate
CID 139914399

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate (CID 87644917) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate is CC(C)CCCCCC(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate?
The InChIKey is CVVYXKOJFHKFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5/c1-12(2)6-4-3-5-7-13(18)19-11-14(8-15,9-16)10-17/h12,15-17H,3-11H2,1-2H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate has a molecular weight of 276.37 g/mol, XLogP of 1.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate is sourced from PubChem (CID 87644917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).