12-butoxyoctadecan-1-ol

C22H46O2 — CID 139752074

IUPAC12-butoxyoctadecan-1-ol
SMILESCCCCCCC(CCCCCCCCCCCO)OCCCC
InChIInChI=1S/C22H46O2/c1-3-5-7-15-18-22(24-21-6-4-2)19-16-13-11-9-8-10-12-14-17-20-23/h22-23H,3-21H2,1-2H3
InChIKeyVUORFZFJTCAXNU-UHFFFAOYSA-N
MW342.61 g/mol
LogP7.04
Rot. Bonds20

About 12-butoxyoctadecan-1-ol

12-butoxyoctadecan-1-ol (PubChem CID 139752074) has the molecular formula C22H46O2 and a molecular weight of 342.61 g/mol. Its IUPAC name is 12-butoxyoctadecan-1-ol.

Molecular Properties

Compound Name12-butoxyoctadecan-1-ol
PubChem CID139752074
Molecular FormulaC22H46O2
Molecular Weight342.61 g/mol
Exact Mass342.35
IUPAC Name12-butoxyoctadecan-1-ol
SMILESCCCCCCC(CCCCCCCCCCCO)OCCCC
InChIInChI=1S/C22H46O2/c1-3-5-7-15-18-22(24-21-6-4-2)19-16-13-11-9-8-10-12-14-17-20-23/h22-23H,3-21H2,1-2H3
InChIKeyVUORFZFJTCAXNU-UHFFFAOYSA-N
XLogP7.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-docosan-5-yloxypentan-1-ol
CID 139884775
2-docosan-10-yloxyethanol
CID 173141834
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
2-tetradecoxydecan-1-ol
CID 155667265
2-dodecoxytridecan-1-ol
CID 23171962
12-methoxyoctadecan-1-ol
CID 18347175
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-tridecan-6-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 87268686
(5S)-5-(methoxymethoxy)hexadecan-1-ol
CID 134973522
1-butoxyoctane-1,8-diol
CID 87774765
2-[2-(1-hydroxydecan-2-yloxy)ethoxy]decan-1-ol
CID 10022312
3-nonoxypentan-1-ol
CID 141114457

Frequently Asked Questions

What is the IUPAC name of 12-butoxyoctadecan-1-ol?
The IUPAC name of 12-butoxyoctadecan-1-ol (CID 139752074) is 12-butoxyoctadecan-1-ol.
What is the SMILES notation for 12-butoxyoctadecan-1-ol?
The canonical SMILES for 12-butoxyoctadecan-1-ol is CCCCCCC(CCCCCCCCCCCO)OCCCC.
What is the InChIKey of 12-butoxyoctadecan-1-ol?
The InChIKey is VUORFZFJTCAXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O2/c1-3-5-7-15-18-22(24-21-6-4-2)19-16-13-11-9-8-10-12-14-17-20-23/h22-23H,3-21H2,1-2H3.
What are the key properties of 12-butoxyoctadecan-1-ol?
12-butoxyoctadecan-1-ol has a molecular weight of 342.61 g/mol, XLogP of 7.04, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butoxyoctadecan-1-ol is sourced from PubChem (CID 139752074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).