heptadecyl 2,2-bis(hydroxymethyl)butanoate

C23H46O4 — CID 90164651

IUPACheptadecyl 2,2-bis(hydroxymethyl)butanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CO)CO
InChIInChI=1S/C23H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-22(26)23(4-2,20-24)21-25/h24-25H,3-21H2,1-2H3
InChIKeyABEASLIYFHXSOK-UHFFFAOYSA-N
MW386.62 g/mol
LogP5.78
Rot. Bonds20

About heptadecyl 2,2-bis(hydroxymethyl)butanoate

heptadecyl 2,2-bis(hydroxymethyl)butanoate (PubChem CID 90164651) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is heptadecyl 2,2-bis(hydroxymethyl)butanoate.

Molecular Properties

Compound Nameheptadecyl 2,2-bis(hydroxymethyl)butanoate
PubChem CID90164651
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Nameheptadecyl 2,2-bis(hydroxymethyl)butanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CO)CO
InChIInChI=1S/C23H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-22(26)23(4-2,20-24)21-25/h24-25H,3-21H2,1-2H3
InChIKeyABEASLIYFHXSOK-UHFFFAOYSA-N
XLogP5.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
(2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate
CID 90164663
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate
CID 87378162
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
(2-decoxycarbonyl-2-ethylbutyl)phosphonic acid
CID 87375478
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
2-hydroxyethyl 2,2-diethyloctanoate
CID 164897952
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
dioctyl 2,2-diethylpropanedioate
CID 22468237

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2,2-bis(hydroxymethyl)butanoate?
The IUPAC name of heptadecyl 2,2-bis(hydroxymethyl)butanoate (CID 90164651) is heptadecyl 2,2-bis(hydroxymethyl)butanoate.
What is the SMILES notation for heptadecyl 2,2-bis(hydroxymethyl)butanoate?
The canonical SMILES for heptadecyl 2,2-bis(hydroxymethyl)butanoate is CCCCCCCCCCCCCCCCCOC(=O)C(CC)(CO)CO.
What is the InChIKey of heptadecyl 2,2-bis(hydroxymethyl)butanoate?
The InChIKey is ABEASLIYFHXSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-22(26)23(4-2,20-24)21-25/h24-25H,3-21H2,1-2H3.
What are the key properties of heptadecyl 2,2-bis(hydroxymethyl)butanoate?
heptadecyl 2,2-bis(hydroxymethyl)butanoate has a molecular weight of 386.62 g/mol, XLogP of 5.78, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2,2-bis(hydroxymethyl)butanoate is sourced from PubChem (CID 90164651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).