4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde

C17H27ClO3 — CID 174497632

IUPAC4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde
SMILESC=O.CCCCCCCCCc1c(O)cc(C)c(Cl)c1O
InChIInChI=1S/C16H25ClO2.CH2O/c1-3-4-5-6-7-8-9-10-13-14(18)11-12(2)15(17)16(13)19;1-2/h11,18-19H,3-10H2,1-2H3;1H2
InChIKeyYCJLVHKHNDWUIQ-UHFFFAOYSA-N
MW314.85 g/mol
LogP5.17
Rot. Bonds8

About 4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde

4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde (PubChem CID 174497632) has the molecular formula C17H27ClO3 and a molecular weight of 314.85 g/mol. Its IUPAC name is 4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde.

Molecular Properties

Compound Name4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde
PubChem CID174497632
Molecular FormulaC17H27ClO3
Molecular Weight314.85 g/mol
Exact Mass314.16
IUPAC Name4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde
SMILESC=O.CCCCCCCCCc1c(O)cc(C)c(Cl)c1O
InChIInChI=1S/C16H25ClO2.CH2O/c1-3-4-5-6-7-8-9-10-13-14(18)11-12(2)15(17)16(13)19;1-2/h11,18-19H,3-10H2,1-2H3;1H2
InChIKeyYCJLVHKHNDWUIQ-UHFFFAOYSA-N
XLogP5.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.85
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-3-octylbenzene-1,4-diol
CID 23042493
2-decyl-3,4,5-trimethylphenol
CID 151136943
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2-chloro-3-dodecylbenzene-1,4-diol
CID 54013851
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
3-decyl-4-hydroxy-6-methylpyran-2-one
CID 86101794
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
3-hexyl-4-methylbenzene-1,2-diol
CID 174877498
2,3,4,5-tetradodecylphenol
CID 21465809

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde?
The IUPAC name of 4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde (CID 174497632) is 4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde.
What is the SMILES notation for 4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde?
The canonical SMILES for 4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde is C=O.CCCCCCCCCc1c(O)cc(C)c(Cl)c1O.
What is the InChIKey of 4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde?
The InChIKey is YCJLVHKHNDWUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO2.CH2O/c1-3-4-5-6-7-8-9-10-13-14(18)11-12(2)15(17)16(13)19;1-2/h11,18-19H,3-10H2,1-2H3;1H2.
What are the key properties of 4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde?
4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde has a molecular weight of 314.85 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-2-nonylbenzene-1,3-diol;formaldehyde is sourced from PubChem (CID 174497632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).