1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate

C17H32O6 — CID 57025259

IUPAC1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate
SMILESC=C(CCCCCCCCCCCC)C(=O)OC(O)C(O)(O)O
InChIInChI=1S/C17H32O6/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(18)23-16(19)17(20,21)22/h16,19-22H,2-13H2,1H3
InChIKeyUKJWDIJGMJTJIW-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.35
Rot. Bonds14

About 1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate

1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate (PubChem CID 57025259) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate.

Molecular Properties

Compound Name1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate
PubChem CID57025259
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate
SMILESC=C(CCCCCCCCCCCC)C(=O)OC(O)C(O)(O)O
InChIInChI=1S/C17H32O6/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(18)23-16(19)17(20,21)22/h16,19-22H,2-13H2,1H3
InChIKeyUKJWDIJGMJTJIW-UHFFFAOYSA-N
XLogP2.35
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate?
The IUPAC name of 1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate (CID 57025259) is 1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate.
What is the SMILES notation for 1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate?
The canonical SMILES for 1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate is C=C(CCCCCCCCCCCC)C(=O)OC(O)C(O)(O)O.
What is the InChIKey of 1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate?
The InChIKey is UKJWDIJGMJTJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(18)23-16(19)17(20,21)22/h16,19-22H,2-13H2,1H3.
What are the key properties of 1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate?
1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate has a molecular weight of 332.44 g/mol, XLogP of 2.35, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,2-tetrahydroxyethyl 2-methylidenetetradecanoate is sourced from PubChem (CID 57025259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).