6,6-bis[(E)-oct-2-enoxy]hexanoic acid

C22H40O4 — CID 164552755

IUPAC6,6-bis[(E)-oct-2-enoxy]hexanoic acid
SMILESCCCCC/C=C/COC(CCCCC(=O)O)OC/C=C/CCCCC
InChIInChI=1S/C22H40O4/c1-3-5-7-9-11-15-19-25-22(18-14-13-17-21(23)24)26-20-16-12-10-8-6-4-2/h11-12,15-16,22H,3-10,13-14,17-20H2,1-2H3,(H,23,24)/b15-11+,16-12+
InChIKeyHQYRRAXQSBZJHF-JOBJLJCHSA-N
MW368.56 g/mol
LogP6.26
Rot. Bonds19

About 6,6-bis[(E)-oct-2-enoxy]hexanoic acid

6,6-bis[(E)-oct-2-enoxy]hexanoic acid (PubChem CID 164552755) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 6,6-bis[(E)-oct-2-enoxy]hexanoic acid.

Molecular Properties

Compound Name6,6-bis[(E)-oct-2-enoxy]hexanoic acid
PubChem CID164552755
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name6,6-bis[(E)-oct-2-enoxy]hexanoic acid
SMILESCCCCC/C=C/COC(CCCCC(=O)O)OC/C=C/CCCCC
InChIInChI=1S/C22H40O4/c1-3-5-7-9-11-15-19-25-22(18-14-13-17-21(23)24)26-20-16-12-10-8-6-4-2/h11-12,15-16,22H,3-10,13-14,17-20H2,1-2H3,(H,23,24)/b15-11+,16-12+
InChIKeyHQYRRAXQSBZJHF-JOBJLJCHSA-N
XLogP6.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.26
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

6,6-bis[(E)-hex-2-enoxy]hexanoic acid
CID 164552760
(6E,12Z)-octadeca-6,12-dienoic acid
CID 101251526
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
triacont-6-enoic acid
CID 169276816
(E)-nonadec-7-enoic acid
CID 5312514

Frequently Asked Questions

What is the IUPAC name of 6,6-bis[(E)-oct-2-enoxy]hexanoic acid?
The IUPAC name of 6,6-bis[(E)-oct-2-enoxy]hexanoic acid (CID 164552755) is 6,6-bis[(E)-oct-2-enoxy]hexanoic acid.
What is the SMILES notation for 6,6-bis[(E)-oct-2-enoxy]hexanoic acid?
The canonical SMILES for 6,6-bis[(E)-oct-2-enoxy]hexanoic acid is CCCCC/C=C/COC(CCCCC(=O)O)OC/C=C/CCCCC.
What is the InChIKey of 6,6-bis[(E)-oct-2-enoxy]hexanoic acid?
The InChIKey is HQYRRAXQSBZJHF-JOBJLJCHSA-N. The full InChI is InChI=1S/C22H40O4/c1-3-5-7-9-11-15-19-25-22(18-14-13-17-21(23)24)26-20-16-12-10-8-6-4-2/h11-12,15-16,22H,3-10,13-14,17-20H2,1-2H3,(H,23,24)/b15-11+,16-12+.
What are the key properties of 6,6-bis[(E)-oct-2-enoxy]hexanoic acid?
6,6-bis[(E)-oct-2-enoxy]hexanoic acid has a molecular weight of 368.56 g/mol, XLogP of 6.26, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis[(E)-oct-2-enoxy]hexanoic acid is sourced from PubChem (CID 164552755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).