[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate

C24H48O5 — CID 57148830

IUPAC[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate
SMILESCCCCCCCCC(C)CCCCCCCC(=O)OCCC(CO)(CO)CO
InChIInChI=1S/C24H48O5/c1-3-4-5-6-8-11-14-22(2)15-12-9-7-10-13-16-23(28)29-18-17-24(19-25,20-26)21-27/h22,25-27H,3-21H2,1-2H3
InChIKeyFYDPJDDPLVODJT-UHFFFAOYSA-N
MW416.64 g/mol
LogP5.00
Rot. Bonds21

About [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate (PubChem CID 57148830) has the molecular formula C24H48O5 and a molecular weight of 416.64 g/mol. Its IUPAC name is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate.

Molecular Properties

Compound Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate
PubChem CID57148830
Molecular FormulaC24H48O5
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate
SMILESCCCCCCCCC(C)CCCCCCCC(=O)OCCC(CO)(CO)CO
InChIInChI=1S/C24H48O5/c1-3-4-5-6-8-11-14-22(2)15-12-9-7-10-13-16-23(28)29-18-17-24(19-25,20-26)21-27/h22,25-27H,3-21H2,1-2H3
InChIKeyFYDPJDDPLVODJT-UHFFFAOYSA-N
XLogP5.00
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate 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

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
bis(3-methyltetradecyl) hexanedioate
CID 177339640
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
dioctyl 4-methyloctadecanedioate
CID 87117142
dioctyl 4-methylicosanedioate
CID 87117346
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
3-methylheptyl octadecanoate
CID 174610316
4-methyloctyl decanoate
CID 177339654
4-methyloctyl octadecanoate
CID 177339648
4-methyloctyl dodecanoate
CID 177339641
4-methyloctyl octanoate
CID 177339666

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate?
The IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate (CID 57148830) is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate.
What is the SMILES notation for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate?
The canonical SMILES for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate is CCCCCCCCC(C)CCCCCCCC(=O)OCCC(CO)(CO)CO.
What is the InChIKey of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate?
The InChIKey is FYDPJDDPLVODJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O5/c1-3-4-5-6-8-11-14-22(2)15-12-9-7-10-13-16-23(28)29-18-17-24(19-25,20-26)21-27/h22,25-27H,3-21H2,1-2H3.
What are the key properties of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate?
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate has a molecular weight of 416.64 g/mol, XLogP of 5.00, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate is sourced from PubChem (CID 57148830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).