6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate

C8H13O4- — CID 18359668

IUPAC6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate
SMILESC=C(C(=O)[O-])C(CO)CCCO
InChIInChI=1S/C8H14O4/c1-6(8(11)12)7(5-10)3-2-4-9/h7,9-10H,1-5H2,(H,11,12)/p-1
InChIKeyTXBYZQZUGYCOMW-UHFFFAOYSA-M
MW173.19 g/mol
LogP-1.33
Rot. Bonds6

About 6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate

6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate (PubChem CID 18359668) has the molecular formula C8H13O4- and a molecular weight of 173.19 g/mol. Its IUPAC name is 6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate.

Molecular Properties

Compound Name6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate
PubChem CID18359668
Molecular FormulaC8H13O4-
Molecular Weight173.19 g/mol
Exact Mass173.08
IUPAC Name6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate
SMILESC=C(C(=O)[O-])C(CO)CCCO
InChIInChI=1S/C8H14O4/c1-6(8(11)12)7(5-10)3-2-4-9/h7,9-10H,1-5H2,(H,11,12)/p-1
InChIKeyTXBYZQZUGYCOMW-UHFFFAOYSA-M
XLogP-1.33
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate?
The IUPAC name of 6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate (CID 18359668) is 6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate.
What is the SMILES notation for 6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate?
The canonical SMILES for 6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate is C=C(C(=O)[O-])C(CO)CCCO.
What is the InChIKey of 6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate?
The InChIKey is TXBYZQZUGYCOMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O4/c1-6(8(11)12)7(5-10)3-2-4-9/h7,9-10H,1-5H2,(H,11,12)/p-1.
What are the key properties of 6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate?
6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate has a molecular weight of 173.19 g/mol, XLogP of -1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate is sourced from PubChem (CID 18359668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).