4,4-bis[(Z)-hex-3-enoxy]butanoic acid

C16H28O4 — CID 159140984

IUPAC4,4-bis[(Z)-hex-3-enoxy]butanoic acid
SMILESCC/C=C\CCOC(CCC(=O)O)OCC/C=C\CC
InChIInChI=1S/C16H28O4/c1-3-5-7-9-13-19-16(12-11-15(17)18)20-14-10-8-6-4-2/h5-8,16H,3-4,9-14H2,1-2H3,(H,17,18)/b7-5-,8-6-
InChIKeyKIBZDABRRWJOPM-SFECMWDFSA-N
MW284.40 g/mol
LogP3.92
Rot. Bonds13

About 4,4-bis[(Z)-hex-3-enoxy]butanoic acid

4,4-bis[(Z)-hex-3-enoxy]butanoic acid (PubChem CID 159140984) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4,4-bis[(Z)-hex-3-enoxy]butanoic acid.

Molecular Properties

Compound Name4,4-bis[(Z)-hex-3-enoxy]butanoic acid
PubChem CID159140984
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4,4-bis[(Z)-hex-3-enoxy]butanoic acid
SMILESCC/C=C\CCOC(CCC(=O)O)OCC/C=C\CC
InChIInChI=1S/C16H28O4/c1-3-5-7-9-13-19-16(12-11-15(17)18)20-14-10-8-6-4-2/h5-8,16H,3-4,9-14H2,1-2H3,(H,17,18)/b7-5-,8-6-
InChIKeyKIBZDABRRWJOPM-SFECMWDFSA-N
XLogP3.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane
CID 175943916
6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523667
hept-4-enoic acid;hydrochloride
CID 143782457
2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid
CID 91579093
butanoic acid;[(Z)-hex-3-enyl] butanoate
CID 87303713
2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid
CID 18371064
2-hex-3-enoxycarbonyl-3-oxohexanedioic acid
CID 57233367
2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid
CID 87561638
6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523648
6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072

Frequently Asked Questions

What is the IUPAC name of 4,4-bis[(Z)-hex-3-enoxy]butanoic acid?
The IUPAC name of 4,4-bis[(Z)-hex-3-enoxy]butanoic acid (CID 159140984) is 4,4-bis[(Z)-hex-3-enoxy]butanoic acid.
What is the SMILES notation for 4,4-bis[(Z)-hex-3-enoxy]butanoic acid?
The canonical SMILES for 4,4-bis[(Z)-hex-3-enoxy]butanoic acid is CC/C=C\CCOC(CCC(=O)O)OCC/C=C\CC.
What is the InChIKey of 4,4-bis[(Z)-hex-3-enoxy]butanoic acid?
The InChIKey is KIBZDABRRWJOPM-SFECMWDFSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-5-7-9-13-19-16(12-11-15(17)18)20-14-10-8-6-4-2/h5-8,16H,3-4,9-14H2,1-2H3,(H,17,18)/b7-5-,8-6-.
What are the key properties of 4,4-bis[(Z)-hex-3-enoxy]butanoic acid?
4,4-bis[(Z)-hex-3-enoxy]butanoic acid has a molecular weight of 284.40 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[(Z)-hex-3-enoxy]butanoic acid is sourced from PubChem (CID 159140984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).