5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid

C16H26O6 — CID 87869498

IUPAC5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid
SMILESCC(O)CCOC(C)CC=CC(=O)OC(C)CC=CC(=O)O
InChIInChI=1S/C16H26O6/c1-12(17)10-11-21-13(2)6-5-9-16(20)22-14(3)7-4-8-15(18)19/h4-5,8-9,12-14,17H,6-7,10-11H2,1-3H3,(H,18,19)
InChIKeyQKKDYUVEOVZIOH-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.07
Rot. Bonds11

About 5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid

5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid (PubChem CID 87869498) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid.

Molecular Properties

Compound Name5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid
PubChem CID87869498
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid
SMILESCC(O)CCOC(C)CC=CC(=O)OC(C)CC=CC(=O)O
InChIInChI=1S/C16H26O6/c1-12(17)10-11-21-13(2)6-5-9-16(20)22-14(3)7-4-8-15(18)19/h4-5,8-9,12-14,17H,6-7,10-11H2,1-3H3,(H,18,19)
InChIKeyQKKDYUVEOVZIOH-UHFFFAOYSA-N
XLogP2.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid?
The IUPAC name of 5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid (CID 87869498) is 5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid.
What is the SMILES notation for 5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid?
The canonical SMILES for 5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid is CC(O)CCOC(C)CC=CC(=O)OC(C)CC=CC(=O)O.
What is the InChIKey of 5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid?
The InChIKey is QKKDYUVEOVZIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-12(17)10-11-21-13(2)6-5-9-16(20)22-14(3)7-4-8-15(18)19/h4-5,8-9,12-14,17H,6-7,10-11H2,1-3H3,(H,18,19).
What are the key properties of 5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid?
5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid has a molecular weight of 314.38 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid is sourced from PubChem (CID 87869498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).