2-butyloctan-1-ol;2-undecylpentadecan-1-ol

C38H80O2 — CID 160770857

IUPAC2-butyloctan-1-ol;2-undecylpentadecan-1-ol
SMILESCCCCCCC(CO)CCCC.CCCCCCCCCCCCCC(CO)CCCCCCCCCCC
InChIInChI=1S/C26H54O.C12H26O/c1-3-5-7-9-11-13-14-16-18-20-22-24-26(25-27)23-21-19-17-15-12-10-8-6-4-2;1-3-5-7-8-10-12(11-13)9-6-4-2/h26-27H,3-25H2,1-2H3;12-13H,3-11H2,1-2H3
InChIKeyRZHILHYBRMFVOA-UHFFFAOYSA-N
MW569.06 g/mol
LogP12.97
Rot. Bonds32

About 2-butyloctan-1-ol;2-undecylpentadecan-1-ol

2-butyloctan-1-ol;2-undecylpentadecan-1-ol (PubChem CID 160770857) has the molecular formula C38H80O2 and a molecular weight of 569.06 g/mol. Its IUPAC name is 2-butyloctan-1-ol;2-undecylpentadecan-1-ol.

Molecular Properties

Compound Name2-butyloctan-1-ol;2-undecylpentadecan-1-ol
PubChem CID160770857
Molecular FormulaC38H80O2
Molecular Weight569.06 g/mol
Exact Mass568.62
IUPAC Name2-butyloctan-1-ol;2-undecylpentadecan-1-ol
SMILESCCCCCCC(CO)CCCC.CCCCCCCCCCCCCC(CO)CCCCCCCCCCC
InChIInChI=1S/C26H54O.C12H26O/c1-3-5-7-9-11-13-14-16-18-20-22-24-26(25-27)23-21-19-17-15-12-10-8-6-4-2;1-3-5-7-8-10-12(11-13)9-6-4-2/h26-27H,3-25H2,1-2H3;12-13H,3-11H2,1-2H3
InChIKeyRZHILHYBRMFVOA-UHFFFAOYSA-N
XLogP12.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 512.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-pentyldodecan-1-ol
CID 23125768
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-pentyltridecan-1-ol
CID 19896300
2-nonylundecan-1-ol
CID 14397092
ethanol;2-heptylnonan-1-ol
CID 122482877
2-ethylhexan-1-ol;2-hexyloctan-1-ol
CID 146216303
(2S)-2-propyldecan-1-ol
CID 10176571
2-propylheptadecan-1-ol
CID 137441509
2-propyldodecan-1-ol
CID 14438908
2-pentadecylpropane-1,3-diol
CID 91351654

Frequently Asked Questions

What is the IUPAC name of 2-butyloctan-1-ol;2-undecylpentadecan-1-ol?
The IUPAC name of 2-butyloctan-1-ol;2-undecylpentadecan-1-ol (CID 160770857) is 2-butyloctan-1-ol;2-undecylpentadecan-1-ol.
What is the SMILES notation for 2-butyloctan-1-ol;2-undecylpentadecan-1-ol?
The canonical SMILES for 2-butyloctan-1-ol;2-undecylpentadecan-1-ol is CCCCCCC(CO)CCCC.CCCCCCCCCCCCCC(CO)CCCCCCCCCCC.
What is the InChIKey of 2-butyloctan-1-ol;2-undecylpentadecan-1-ol?
The InChIKey is RZHILHYBRMFVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O.C12H26O/c1-3-5-7-9-11-13-14-16-18-20-22-24-26(25-27)23-21-19-17-15-12-10-8-6-4-2;1-3-5-7-8-10-12(11-13)9-6-4-2/h26-27H,3-25H2,1-2H3;12-13H,3-11H2,1-2H3.
What are the key properties of 2-butyloctan-1-ol;2-undecylpentadecan-1-ol?
2-butyloctan-1-ol;2-undecylpentadecan-1-ol has a molecular weight of 569.06 g/mol, XLogP of 12.97, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctan-1-ol;2-undecylpentadecan-1-ol is sourced from PubChem (CID 160770857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).