chlorobenzene;undecane-5,5-diol

C17H29ClO2 — CID 159903559

IUPACchlorobenzene;undecane-5,5-diol
SMILESCCCCCCC(O)(O)CCCC.Clc1ccccc1
InChIInChI=1S/C11H24O2.C6H5Cl/c1-3-5-7-8-10-11(12,13)9-6-4-2;7-6-4-2-1-3-5-6/h12-13H,3-10H2,1-2H3;1-5H
InChIKeyNWGSEVZGFKQKDJ-UHFFFAOYSA-N
MW300.87 g/mol
LogP5.17
Rot. Bonds8

About chlorobenzene;undecane-5,5-diol

chlorobenzene;undecane-5,5-diol (PubChem CID 159903559) has the molecular formula C17H29ClO2 and a molecular weight of 300.87 g/mol. Its IUPAC name is chlorobenzene;undecane-5,5-diol.

Molecular Properties

Compound Namechlorobenzene;undecane-5,5-diol
PubChem CID159903559
Molecular FormulaC17H29ClO2
Molecular Weight300.87 g/mol
Exact Mass300.19
IUPAC Namechlorobenzene;undecane-5,5-diol
SMILESCCCCCCC(O)(O)CCCC.Clc1ccccc1
InChIInChI=1S/C11H24O2.C6H5Cl/c1-3-5-7-8-10-11(12,13)9-6-4-2;7-6-4-2-1-3-5-6/h12-13H,3-10H2,1-2H3;1-5H
InChIKeyNWGSEVZGFKQKDJ-UHFFFAOYSA-N
XLogP5.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.87
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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CID 20528880
5-phenyltetradecan-5-ol
CID 175223116
5-phenylundecan-5-ol
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CID 174932999
1-chloro-4-[1-(4-chlorophenyl)-1-phenylpentyl]benzene
CID 57254584
5-butylhexadecan-5-ylbenzene
CID 173084700
8-benzylpentadecan-8-ol
CID 13016086
15-phenylnonacosan-15-ylbenzene
CID 141310981
nonane-3,3-diol
CID 22472104
chlorobenzene;pentanoyl chloride
CID 174976374
10-phenylnonadecane-1,10-diol
CID 159665017
chlorobenzene;methanol
CID 20549646

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;undecane-5,5-diol?
The IUPAC name of chlorobenzene;undecane-5,5-diol (CID 159903559) is chlorobenzene;undecane-5,5-diol.
What is the SMILES notation for chlorobenzene;undecane-5,5-diol?
The canonical SMILES for chlorobenzene;undecane-5,5-diol is CCCCCCC(O)(O)CCCC.Clc1ccccc1.
What is the InChIKey of chlorobenzene;undecane-5,5-diol?
The InChIKey is NWGSEVZGFKQKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.C6H5Cl/c1-3-5-7-8-10-11(12,13)9-6-4-2;7-6-4-2-1-3-5-6/h12-13H,3-10H2,1-2H3;1-5H.
What are the key properties of chlorobenzene;undecane-5,5-diol?
chlorobenzene;undecane-5,5-diol has a molecular weight of 300.87 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;undecane-5,5-diol is sourced from PubChem (CID 159903559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).