2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid

C16H24O7 — CID 91209532

IUPAC2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESCCC(=O)CCCC(=O)CCC1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C16H24O7/c1-2-11(17)4-3-5-12(18)6-7-13-8-16(22,9-14(19)20)10-15(21)23-13/h13,22H,2-10H2,1H3,(H,19,20)
InChIKeyGEWRBNVCEZXUBK-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.40
Rot. Bonds10

About 2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid

2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 91209532) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID91209532
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESCCC(=O)CCCC(=O)CCC1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C16H24O7/c1-2-11(17)4-3-5-12(18)6-7-13-8-16(22,9-14(19)20)10-15(21)23-13/h13,22H,2-10H2,1H3,(H,19,20)
InChIKeyGEWRBNVCEZXUBK-UHFFFAOYSA-N
XLogP1.40
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 91209532) is 2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid is CCC(=O)CCCC(=O)CCC1CC(O)(CC(=O)O)CC(=O)O1.
What is the InChIKey of 2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is GEWRBNVCEZXUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-2-11(17)4-3-5-12(18)6-7-13-8-16(22,9-14(19)20)10-15(21)23-13/h13,22H,2-10H2,1H3,(H,19,20).
What are the key properties of 2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 328.36 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,7-dioxononyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 91209532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).