4-chloro-3,5-diheptylphenol

C20H33ClO — CID 67689522

IUPAC4-chloro-3,5-diheptylphenol
SMILESCCCCCCCc1cc(O)cc(CCCCCCC)c1Cl
InChIInChI=1S/C20H33ClO/c1-3-5-7-9-11-13-17-15-19(22)16-18(20(17)21)14-12-10-8-6-4-2/h15-16,22H,3-14H2,1-2H3
InChIKeyGNGVSMGLWYRCKJ-UHFFFAOYSA-N
MW324.94 g/mol
LogP7.07
Rot. Bonds12

About 4-chloro-3,5-diheptylphenol

4-chloro-3,5-diheptylphenol (PubChem CID 67689522) has the molecular formula C20H33ClO and a molecular weight of 324.94 g/mol. Its IUPAC name is 4-chloro-3,5-diheptylphenol.

Molecular Properties

Compound Name4-chloro-3,5-diheptylphenol
PubChem CID67689522
Molecular FormulaC20H33ClO
Molecular Weight324.94 g/mol
Exact Mass324.22
IUPAC Name4-chloro-3,5-diheptylphenol
SMILESCCCCCCCc1cc(O)cc(CCCCCCC)c1Cl
InChIInChI=1S/C20H33ClO/c1-3-5-7-9-11-13-17-15-19(22)16-18(20(17)21)14-12-10-8-6-4-2/h15-16,22H,3-14H2,1-2H3
InChIKeyGNGVSMGLWYRCKJ-UHFFFAOYSA-N
XLogP7.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.94
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,6-di(undecyl)benzene-1,4-diol
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5-heptadecyl-4-methylbenzene-1,3-diol
CID 123730698
2-tridecylbenzene-1,4-diol
CID 19033717
4,5-didecylbenzene-1,2-diol
CID 15667809
4-chloro-6-heptylbenzene-1,3-diol
CID 23195029
CID 70568956
CID 70568956
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
CID 70369806
CID 70369806
5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324
5-chloro-2-dodecylphenol
CID 102279992

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-diheptylphenol?
The IUPAC name of 4-chloro-3,5-diheptylphenol (CID 67689522) is 4-chloro-3,5-diheptylphenol.
What is the SMILES notation for 4-chloro-3,5-diheptylphenol?
The canonical SMILES for 4-chloro-3,5-diheptylphenol is CCCCCCCc1cc(O)cc(CCCCCCC)c1Cl.
What is the InChIKey of 4-chloro-3,5-diheptylphenol?
The InChIKey is GNGVSMGLWYRCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClO/c1-3-5-7-9-11-13-17-15-19(22)16-18(20(17)21)14-12-10-8-6-4-2/h15-16,22H,3-14H2,1-2H3.
What are the key properties of 4-chloro-3,5-diheptylphenol?
4-chloro-3,5-diheptylphenol has a molecular weight of 324.94 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-diheptylphenol is sourced from PubChem (CID 67689522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).