cycloheptane;bis(pentan-1-ol)

C17H38O2 — CID 140562210

IUPACcycloheptane;bis(pentan-1-ol)
SMILESC1CCCCCC1.CCCCCO.CCCCCO
InChIInChI=1S/C7H14.2C5H12O/c1-2-4-6-7-5-3-1;2*1-2-3-4-5-6/h1-7H2;2*6H,2-5H2,1H3
InChIKeyQVWTZLKCSHAMIU-UHFFFAOYSA-N
MW274.49 g/mol
LogP5.07
Rot. Bonds6

About cycloheptane;bis(pentan-1-ol)

cycloheptane;bis(pentan-1-ol) (PubChem CID 140562210) has the molecular formula C17H38O2 and a molecular weight of 274.49 g/mol. Its IUPAC name is cycloheptane;bis(pentan-1-ol).

Molecular Properties

Compound Namecycloheptane;bis(pentan-1-ol)
PubChem CID140562210
Molecular FormulaC17H38O2
Molecular Weight274.49 g/mol
Exact Mass274.29
IUPAC Namecycloheptane;bis(pentan-1-ol)
SMILESC1CCCCCC1.CCCCCO.CCCCCO
InChIInChI=1S/C7H14.2C5H12O/c1-2-4-6-7-5-3-1;2*1-2-3-4-5-6/h1-7H2;2*6H,2-5H2,1H3
InChIKeyQVWTZLKCSHAMIU-UHFFFAOYSA-N
XLogP5.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.49
LogP ≤ 55.07
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

cyclohexane;bis(pentan-1-ol)
CID 159060972
cyclopentane;heptan-1-ol
CID 67743397
bis(butan-1-ol);cyclobutane
CID 140562216
pentan-1-ol;propane
CID 87763104
octan-1-ol;pentane-1,5-diol
CID 174867151
hexadecane;hexadecan-1-ol
CID 22418546
decane;decan-1-ol
CID 22418527
dohexacontan-1-ol
CID 22501426
dodecan-1-ol;tetradecan-1-ol
CID 21281432
pentan-1-ol;yttrium
CID 154312100
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398

Frequently Asked Questions

What is the IUPAC name of cycloheptane;bis(pentan-1-ol)?
The IUPAC name of cycloheptane;bis(pentan-1-ol) (CID 140562210) is cycloheptane;bis(pentan-1-ol).
What is the SMILES notation for cycloheptane;bis(pentan-1-ol)?
The canonical SMILES for cycloheptane;bis(pentan-1-ol) is C1CCCCCC1.CCCCCO.CCCCCO.
What is the InChIKey of cycloheptane;bis(pentan-1-ol)?
The InChIKey is QVWTZLKCSHAMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.2C5H12O/c1-2-4-6-7-5-3-1;2*1-2-3-4-5-6/h1-7H2;2*6H,2-5H2,1H3.
What are the key properties of cycloheptane;bis(pentan-1-ol)?
cycloheptane;bis(pentan-1-ol) has a molecular weight of 274.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptane;bis(pentan-1-ol) is sourced from PubChem (CID 140562210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).