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

C18H32O4 — CID 164552760

IUPAC6,6-bis[(E)-hex-2-enoxy]hexanoic acid
SMILESCCC/C=C/COC(CCCCC(=O)O)OC/C=C/CCC
InChIInChI=1S/C18H32O4/c1-3-5-7-11-15-21-18(14-10-9-13-17(19)20)22-16-12-8-6-4-2/h7-8,11-12,18H,3-6,9-10,13-16H2,1-2H3,(H,19,20)/b11-7+,12-8+
InChIKeySWOJYIUDMBERLX-MKICQXMISA-N
MW312.45 g/mol
LogP4.70
Rot. Bonds15

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

6,6-bis[(E)-hex-2-enoxy]hexanoic acid (PubChem CID 164552760) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 6,6-bis[(E)-hex-2-enoxy]hexanoic acid.

Molecular Properties

Compound Name6,6-bis[(E)-hex-2-enoxy]hexanoic acid
PubChem CID164552760
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name6,6-bis[(E)-hex-2-enoxy]hexanoic acid
SMILESCCC/C=C/COC(CCCCC(=O)O)OC/C=C/CCC
InChIInChI=1S/C18H32O4/c1-3-5-7-11-15-21-18(14-10-9-13-17(19)20)22-16-12-8-6-4-2/h7-8,11-12,18H,3-6,9-10,13-16H2,1-2H3,(H,19,20)/b11-7+,12-8+
InChIKeySWOJYIUDMBERLX-MKICQXMISA-N
XLogP4.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.70
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)-oct-2-enoxy]hexanoic acid
CID 164552755
6,6-diethoxyhexanoic acid;indigane
CID 175089271
(E)-tetracos-20-enoic acid
CID 171117693
(E)-undec-7-enoic acid
CID 5312729
11-hydroxyheptadec-13-enoic acid
CID 169277331
(Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid
CID 138176538
(11Z,14Z)-octadeca-11,14-dienoic acid
CID 5312450
henicosa-11,14,17-trienoic acid
CID 169277280
(9Z)-hexadeca-9,12-dienoic acid
CID 87441116
(8E,11E,14E)-octadeca-8,11,14-trienoic acid
CID 6507258
6,6-bis(2-ethylhexoxy)hexanoic acid
CID 174259034
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283

Frequently Asked Questions

What is the IUPAC name of 6,6-bis[(E)-hex-2-enoxy]hexanoic acid?
The IUPAC name of 6,6-bis[(E)-hex-2-enoxy]hexanoic acid (CID 164552760) is 6,6-bis[(E)-hex-2-enoxy]hexanoic acid.
What is the SMILES notation for 6,6-bis[(E)-hex-2-enoxy]hexanoic acid?
The canonical SMILES for 6,6-bis[(E)-hex-2-enoxy]hexanoic acid is CCC/C=C/COC(CCCCC(=O)O)OC/C=C/CCC.
What is the InChIKey of 6,6-bis[(E)-hex-2-enoxy]hexanoic acid?
The InChIKey is SWOJYIUDMBERLX-MKICQXMISA-N. The full InChI is InChI=1S/C18H32O4/c1-3-5-7-11-15-21-18(14-10-9-13-17(19)20)22-16-12-8-6-4-2/h7-8,11-12,18H,3-6,9-10,13-16H2,1-2H3,(H,19,20)/b11-7+,12-8+.
What are the key properties of 6,6-bis[(E)-hex-2-enoxy]hexanoic acid?
6,6-bis[(E)-hex-2-enoxy]hexanoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.70, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis[(E)-hex-2-enoxy]hexanoic acid is sourced from PubChem (CID 164552760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).