(2-octyl-6-pyrrolidin-1-ylphenyl)methanediol

C19H31NO2 — CID 140910695

IUPAC(2-octyl-6-pyrrolidin-1-ylphenyl)methanediol
SMILESCCCCCCCCc1cccc(N2CCCC2)c1C(O)O
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-7-11-16-12-10-13-17(18(16)19(21)22)20-14-8-9-15-20/h10,12-13,19,21-22H,2-9,11,14-15H2,1H3
InChIKeyBNVJQBWIAWORMW-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.17
Rot. Bonds9

About (2-octyl-6-pyrrolidin-1-ylphenyl)methanediol

(2-octyl-6-pyrrolidin-1-ylphenyl)methanediol (PubChem CID 140910695) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (2-octyl-6-pyrrolidin-1-ylphenyl)methanediol.

Molecular Properties

Compound Name(2-octyl-6-pyrrolidin-1-ylphenyl)methanediol
PubChem CID140910695
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(2-octyl-6-pyrrolidin-1-ylphenyl)methanediol
SMILESCCCCCCCCc1cccc(N2CCCC2)c1C(O)O
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-7-11-16-12-10-13-17(18(16)19(21)22)20-14-8-9-15-20/h10,12-13,19,21-22H,2-9,11,14-15H2,1H3
InChIKeyBNVJQBWIAWORMW-UHFFFAOYSA-N
XLogP4.17
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1,2-di(undecyl)benzene
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CID 154074002
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Frequently Asked Questions

What is the IUPAC name of (2-octyl-6-pyrrolidin-1-ylphenyl)methanediol?
The IUPAC name of (2-octyl-6-pyrrolidin-1-ylphenyl)methanediol (CID 140910695) is (2-octyl-6-pyrrolidin-1-ylphenyl)methanediol.
What is the SMILES notation for (2-octyl-6-pyrrolidin-1-ylphenyl)methanediol?
The canonical SMILES for (2-octyl-6-pyrrolidin-1-ylphenyl)methanediol is CCCCCCCCc1cccc(N2CCCC2)c1C(O)O.
What is the InChIKey of (2-octyl-6-pyrrolidin-1-ylphenyl)methanediol?
The InChIKey is BNVJQBWIAWORMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-11-16-12-10-13-17(18(16)19(21)22)20-14-8-9-15-20/h10,12-13,19,21-22H,2-9,11,14-15H2,1H3.
What are the key properties of (2-octyl-6-pyrrolidin-1-ylphenyl)methanediol?
(2-octyl-6-pyrrolidin-1-ylphenyl)methanediol has a molecular weight of 305.46 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octyl-6-pyrrolidin-1-ylphenyl)methanediol is sourced from PubChem (CID 140910695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).