4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol

C22H42O2 — CID 138620632

IUPAC4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCCCCO
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23/h6-7,9-10,23H,2-5,8,11-22H2,1H3/b7-6-,10-9-
InChIKeyQVUDNEMTZPYNDZ-HZJYTTRNSA-N
MW338.58 g/mol
LogP6.59
Rot. Bonds19

About 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol

4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol (PubChem CID 138620632) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol.

Molecular Properties

Compound Name4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
PubChem CID138620632
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCCCCO
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23/h6-7,9-10,23H,2-5,8,11-22H2,1H3/b7-6-,10-9-
InChIKeyQVUDNEMTZPYNDZ-HZJYTTRNSA-N
XLogP6.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol with MolForge

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Related Compounds

pentadeca-6,9-dien-1-ol
CID 548865
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
(7Z,10Z)-hexadeca-7,10-dien-1-ol
CID 129115258
(11Z)-icosa-5,8,11,14-tetraen-1-ol
CID 175962679
(14Z)-icosa-5,8,11,14-tetraen-1-ol
CID 175206596
icosa-5,8,11,14-tetraen-1-ol
CID 4282256
2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethanol
CID 85060270
2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 170920421
(Z)-1-butoxyheptadec-8-ene
CID 87205101
(E)-docos-9-en-1-ol
CID 23502502
5-octoxypentan-1-ol
CID 22407981
henicos-10-en-1-ol
CID 86069169

Frequently Asked Questions

What is the IUPAC name of 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol?
The IUPAC name of 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol (CID 138620632) is 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol.
What is the SMILES notation for 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol?
The canonical SMILES for 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol is CCCCC/C=C\C/C=C\CCCCCCCCOCCCCO.
What is the InChIKey of 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol?
The InChIKey is QVUDNEMTZPYNDZ-HZJYTTRNSA-N. The full InChI is InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23/h6-7,9-10,23H,2-5,8,11-22H2,1H3/b7-6-,10-9-.
What are the key properties of 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol?
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol has a molecular weight of 338.58 g/mol, XLogP of 6.59, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol is sourced from PubChem (CID 138620632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).