2-chloro-3-dodecylbenzene-1,4-diol

C18H29ClO2 — CID 54013851

IUPAC2-chloro-3-dodecylbenzene-1,4-diol
SMILESCCCCCCCCCCCCc1c(O)ccc(O)c1Cl
InChIInChI=1S/C18H29ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-16(20)13-14-17(21)18(15)19/h13-14,20-21H,2-12H2,1H3
InChIKeyKUFREJXYAFAPQX-UHFFFAOYSA-N
MW312.88 g/mol
LogP6.21
Rot. Bonds11

About 2-chloro-3-dodecylbenzene-1,4-diol

2-chloro-3-dodecylbenzene-1,4-diol (PubChem CID 54013851) has the molecular formula C18H29ClO2 and a molecular weight of 312.88 g/mol. Its IUPAC name is 2-chloro-3-dodecylbenzene-1,4-diol.

Molecular Properties

Compound Name2-chloro-3-dodecylbenzene-1,4-diol
PubChem CID54013851
Molecular FormulaC18H29ClO2
Molecular Weight312.88 g/mol
Exact Mass312.19
IUPAC Name2-chloro-3-dodecylbenzene-1,4-diol
SMILESCCCCCCCCCCCCc1c(O)ccc(O)c1Cl
InChIInChI=1S/C18H29ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-16(20)13-14-17(21)18(15)19/h13-14,20-21H,2-12H2,1H3
InChIKeyKUFREJXYAFAPQX-UHFFFAOYSA-N
XLogP6.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.88
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihexylbenzene-1,4-diol
CID 69329716
2-methyl-3-octylbenzene-1,4-diol
CID 67742656
3-chloro-2-heptylphenol
CID 71090054
2-pentylbenzene-1,3-diol
CID 15007741
3,4-diheptyl-2-hexylphenol
CID 66866250
3-ethyl-4-methyl-2-nonylphenol
CID 66865942
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
4-ethyl-3-hexyl-2-octylphenol
CID 66866506
2-heptyl-4-methyl-3-propylphenol
CID 66865859
3-chloro-2-octylphenol;2-chlorophenol
CID 90156900

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-dodecylbenzene-1,4-diol?
The IUPAC name of 2-chloro-3-dodecylbenzene-1,4-diol (CID 54013851) is 2-chloro-3-dodecylbenzene-1,4-diol.
What is the SMILES notation for 2-chloro-3-dodecylbenzene-1,4-diol?
The canonical SMILES for 2-chloro-3-dodecylbenzene-1,4-diol is CCCCCCCCCCCCc1c(O)ccc(O)c1Cl.
What is the InChIKey of 2-chloro-3-dodecylbenzene-1,4-diol?
The InChIKey is KUFREJXYAFAPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-16(20)13-14-17(21)18(15)19/h13-14,20-21H,2-12H2,1H3.
What are the key properties of 2-chloro-3-dodecylbenzene-1,4-diol?
2-chloro-3-dodecylbenzene-1,4-diol has a molecular weight of 312.88 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-dodecylbenzene-1,4-diol is sourced from PubChem (CID 54013851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).