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

C14H26O5 — CID 141487337

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCC(CO)(CO)CO
InChIInChI=1S/C14H26O5/c1-3-4-5-6-7-12(2)13(18)19-11-14(8-15,9-16)10-17/h15-17H,2-11H2,1H3
InChIKeyGVLBKIVQEWIDDO-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.02
Rot. Bonds11

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

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate (PubChem CID 141487337) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate
PubChem CID141487337
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCC(CO)(CO)CO
InChIInChI=1S/C14H26O5/c1-3-4-5-6-7-12(2)13(18)19-11-14(8-15,9-16)10-17/h15-17H,2-11H2,1H3
InChIKeyGVLBKIVQEWIDDO-UHFFFAOYSA-N
XLogP1.02
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethene;ethyl 2-methylideneoctanoate
CID 87556875
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
ethyl 2-methylideneicosanoate
CID 22336431
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylideneundecanoate
CID 142441213
octadecyl 2-methylideneicosanoate
CID 57219526
butyl 2-methylideneoctanoate
CID 23364330
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
fluoromethyl 2-methylidenetetradecanoate
CID 174698214
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
fluoromethyl 2-methylidenenonanoate
CID 160819966

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate (CID 141487337) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate is C=C(CCCCCC)C(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate?
The InChIKey is GVLBKIVQEWIDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-3-4-5-6-7-12(2)13(18)19-11-14(8-15,9-16)10-17/h15-17H,2-11H2,1H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate has a molecular weight of 274.36 g/mol, XLogP of 1.02, 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] 2-methylideneoctanoate is sourced from PubChem (CID 141487337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).