4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one

C16H26O5 — CID 57041100

IUPAC4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one
SMILESO=C1CC(O)C=C1CCCCCCCC1(CO)OCCO1
InChIInChI=1S/C16H26O5/c17-12-16(20-8-9-21-16)7-5-3-1-2-4-6-13-10-14(18)11-15(13)19/h10,14,17-18H,1-9,11-12H2
InChIKeyUVFAXFWPFJSJHZ-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.71
Rot. Bonds9

About 4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one

4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one (PubChem CID 57041100) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one
PubChem CID57041100
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one
SMILESO=C1CC(O)C=C1CCCCCCCC1(CO)OCCO1
InChIInChI=1S/C16H26O5/c17-12-16(20-8-9-21-16)7-5-3-1-2-4-6-13-10-14(18)11-15(13)19/h10,14,17-18H,1-9,11-12H2
InChIKeyUVFAXFWPFJSJHZ-UHFFFAOYSA-N
XLogP1.71
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one?
The IUPAC name of 4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one (CID 57041100) is 4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one?
The canonical SMILES for 4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one is O=C1CC(O)C=C1CCCCCCCC1(CO)OCCO1.
What is the InChIKey of 4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one?
The InChIKey is UVFAXFWPFJSJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c17-12-16(20-8-9-21-16)7-5-3-1-2-4-6-13-10-14(18)11-15(13)19/h10,14,17-18H,1-9,11-12H2.
What are the key properties of 4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one?
4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one has a molecular weight of 298.38 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[7-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]heptyl]cyclopent-2-en-1-one is sourced from PubChem (CID 57041100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).