2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate

C14H18F10O4 — CID 18359401

IUPAC2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate
SMILESCCC(CO)(CO)COC(=O)C(F)(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F10O4/c1-3-9(5-25,6-26)7-28-8(27)10(15,4-2)11(16,17)12(18,19)13(20,21)14(22,23)24/h25-26H,3-7H2,1-2H3
InChIKeyJVLQMPPNYDLYQC-UHFFFAOYSA-N
MW440.27 g/mol
LogP3.50
Rot. Bonds10

About 2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate

2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate (PubChem CID 18359401) has the molecular formula C14H18F10O4 and a molecular weight of 440.27 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate
PubChem CID18359401
Molecular FormulaC14H18F10O4
Molecular Weight440.27 g/mol
Exact Mass440.10
IUPAC Name2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate
SMILESCCC(CO)(CO)COC(=O)C(F)(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F10O4/c1-3-9(5-25,6-26)7-28-8(27)10(15,4-2)11(16,17)12(18,19)13(20,21)14(22,23)24/h25-26H,3-7H2,1-2H3
InChIKeyJVLQMPPNYDLYQC-UHFFFAOYSA-N
XLogP3.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate 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

2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697752
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
2,2-bis(hydroxymethyl)butyl N-methylcarbamate
CID 87800548
2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate
CID 87135604
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
CID 58937695
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
CID 174510530
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate
CID 101287178
fluoro 2-fluoro-2-(trifluoromethyl)butanoate
CID 57470647
2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate
CID 58881419

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate?
The IUPAC name of 2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate (CID 18359401) is 2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate is CCC(CO)(CO)COC(=O)C(F)(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate?
The InChIKey is JVLQMPPNYDLYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F10O4/c1-3-9(5-25,6-26)7-28-8(27)10(15,4-2)11(16,17)12(18,19)13(20,21)14(22,23)24/h25-26H,3-7H2,1-2H3.
What are the key properties of 2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate?
2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate has a molecular weight of 440.27 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate is sourced from PubChem (CID 18359401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).