4-pentyladamantane-1,4-diol

C15H26O2 — CID 139814588

IUPAC4-pentyladamantane-1,4-diol
SMILESCCCCCC1(O)C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C15H26O2/c1-2-3-4-5-15(17)12-6-11-7-13(15)10-14(16,8-11)9-12/h11-13,16-17H,2-10H2,1H3
InChIKeyXWDWRBFWNGIUPE-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.87
Rot. Bonds4

About 4-pentyladamantane-1,4-diol

4-pentyladamantane-1,4-diol (PubChem CID 139814588) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 4-pentyladamantane-1,4-diol.

Molecular Properties

Compound Name4-pentyladamantane-1,4-diol
PubChem CID139814588
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name4-pentyladamantane-1,4-diol
SMILESCCCCCC1(O)C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C15H26O2/c1-2-3-4-5-15(17)12-6-11-7-13(15)10-14(16,8-11)9-12/h11-13,16-17H,2-10H2,1H3
InChIKeyXWDWRBFWNGIUPE-UHFFFAOYSA-N
XLogP2.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.87
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

4-propyladamantane-1,4-diol
CID 139814586
2-octyladamantan-2-ol
CID 22603447
4-(2-methylpropyl)adamantane-1,4-diol
CID 139814602
1-hexyladamantane
CID 585171
2-nonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 55185786
3-butyladamantan-1-ol
CID 71257981
2-(4-methoxybutyl)adamantan-2-ol
CID 11586755
7-heptylbicyclo[4.1.0]heptan-7-ol
CID 79331994
1-(chloromethyl)-3-methyl-1-pentylcyclobutane
CID 165442795
2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane
CID 91122013
adamantan-1-ol;azane
CID 66728775
4-ethenyl-4-methyladamantan-1-ol
CID 134192895

Frequently Asked Questions

What is the IUPAC name of 4-pentyladamantane-1,4-diol?
The IUPAC name of 4-pentyladamantane-1,4-diol (CID 139814588) is 4-pentyladamantane-1,4-diol.
What is the SMILES notation for 4-pentyladamantane-1,4-diol?
The canonical SMILES for 4-pentyladamantane-1,4-diol is CCCCCC1(O)C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 4-pentyladamantane-1,4-diol?
The InChIKey is XWDWRBFWNGIUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-2-3-4-5-15(17)12-6-11-7-13(15)10-14(16,8-11)9-12/h11-13,16-17H,2-10H2,1H3.
What are the key properties of 4-pentyladamantane-1,4-diol?
4-pentyladamantane-1,4-diol has a molecular weight of 238.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyladamantane-1,4-diol is sourced from PubChem (CID 139814588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).