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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Related Compounds

(E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid
CID 11278869
(E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
CID 132969610
(E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid
CID 10807380
pentan-2-yl 5,6-dihydroxyhex-2-enoate
CID 175300453
(E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid
CID 18683855
(E,10R)-10-hydroxyundec-2-enoic acid
CID 139031700
pentan-2-yl pent-2-enoate
CID 86013956
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
[(E,2S)-3,6-dioxohex-4-en-2-yl] (E,5S)-5-[(3R)-3-hydroxybutanoyl]oxyhex-2-enoate
CID 11393219
(E,5S)-5-aminohex-2-enoic acid
CID 55284274
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 11149233
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate
CID 102116747

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).