2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid

C22H42O4 — CID 175306189

IUPAC2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(OCC)OCC(=O)O
InChIInChI=1S/C22H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25-4-2)26-20-21(23)24/h11-12,22H,3-10,13-20H2,1-2H3,(H,23,24)/b12-11-
InChIKeyQXMBTAZEQUFBEO-QXMHVHEDSA-N
MW370.57 g/mol
LogP6.49
Rot. Bonds20

About 2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid

2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid (PubChem CID 175306189) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid.

Molecular Properties

Compound Name2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid
PubChem CID175306189
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(OCC)OCC(=O)O
InChIInChI=1S/C22H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25-4-2)26-20-21(23)24/h11-12,22H,3-10,13-20H2,1-2H3,(H,23,24)/b12-11-
InChIKeyQXMBTAZEQUFBEO-QXMHVHEDSA-N
XLogP6.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.49
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

2-(1-hexoxyhexadecoxy)acetic acid
CID 175401569
2-[1-(2-methylpropoxy)hexadecoxy]acetic acid
CID 175401584
6,6-bis[(E)-oct-2-enoxy]hexanoic acid
CID 164552755
(E)-16,16-diethoxyhexadec-3-en-1-ol
CID 163205889
16,16-diethoxyhexadec-3-ene
CID 91492223
19-ethoxycarbonylpentatriacont-9-enoic acid
CID 91126392
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
(Z)-1,1-diethoxy-14-methylhexadec-8-ene
CID 20841393
(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid?
The IUPAC name of 2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid (CID 175306189) is 2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid.
What is the SMILES notation for 2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid?
The canonical SMILES for 2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid is CCCCCCCC/C=C\CCCCCCCC(OCC)OCC(=O)O.
What is the InChIKey of 2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid?
The InChIKey is QXMBTAZEQUFBEO-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25-4-2)26-20-21(23)24/h11-12,22H,3-10,13-20H2,1-2H3,(H,23,24)/b12-11-.
What are the key properties of 2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid?
2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid has a molecular weight of 370.57 g/mol, XLogP of 6.49, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid is sourced from PubChem (CID 175306189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).