4-chloro-6-heptylbenzene-1,3-diol

C13H19ClO2 — CID 23195029

IUPAC4-chloro-6-heptylbenzene-1,3-diol
SMILESCCCCCCCc1cc(Cl)c(O)cc1O
InChIInChI=1S/C13H19ClO2/c1-2-3-4-5-6-7-10-8-11(14)13(16)9-12(10)15/h8-9,15-16H,2-7H2,1H3
InChIKeyBOXXVQPJSOPOCN-UHFFFAOYSA-N
MW242.75 g/mol
LogP4.26
Rot. Bonds6

About 4-chloro-6-heptylbenzene-1,3-diol

4-chloro-6-heptylbenzene-1,3-diol (PubChem CID 23195029) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-chloro-6-heptylbenzene-1,3-diol.

Molecular Properties

Compound Name4-chloro-6-heptylbenzene-1,3-diol
PubChem CID23195029
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name4-chloro-6-heptylbenzene-1,3-diol
SMILESCCCCCCCc1cc(Cl)c(O)cc1O
InChIInChI=1S/C13H19ClO2/c1-2-3-4-5-6-7-10-8-11(14)13(16)9-12(10)15/h8-9,15-16H,2-7H2,1H3
InChIKeyBOXXVQPJSOPOCN-UHFFFAOYSA-N
XLogP4.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 54.26
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-butyl-6-chlorobenzene-1,3-diol
CID 23195020
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
5-chloro-2-dodecylphenol
CID 102279992
4,5-didecylbenzene-1,2-diol
CID 15667809
4-chloro-3,5-diheptylphenol
CID 67689522
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
4-tricosylbenzene-1,3-diol
CID 101133990
2-tridecylbenzene-1,4-diol
CID 19033717
CID 70369806
CID 70369806
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
CID 70568956
CID 70568956
4-nonyl-2-pentylphenol
CID 86162849

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-heptylbenzene-1,3-diol?
The IUPAC name of 4-chloro-6-heptylbenzene-1,3-diol (CID 23195029) is 4-chloro-6-heptylbenzene-1,3-diol.
What is the SMILES notation for 4-chloro-6-heptylbenzene-1,3-diol?
The canonical SMILES for 4-chloro-6-heptylbenzene-1,3-diol is CCCCCCCc1cc(Cl)c(O)cc1O.
What is the InChIKey of 4-chloro-6-heptylbenzene-1,3-diol?
The InChIKey is BOXXVQPJSOPOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-2-3-4-5-6-7-10-8-11(14)13(16)9-12(10)15/h8-9,15-16H,2-7H2,1H3.
What are the key properties of 4-chloro-6-heptylbenzene-1,3-diol?
4-chloro-6-heptylbenzene-1,3-diol has a molecular weight of 242.75 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-heptylbenzene-1,3-diol is sourced from PubChem (CID 23195029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).