sodium 2-dodecylbenzene-1,4-diol

C18H30NaO2+ — CID 23460783

IUPACsodium 2-dodecylbenzene-1,4-diol
SMILESCCCCCCCCCCCCc1cc(O)ccc1O.[Na+]
InChIInChI=1S/C18H30O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19)13-14-18(16)20;/h13-15,19-20H,2-12H2,1H3;/q;+1
InChIKeySBKICSVRRANUKL-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.57
Rot. Bonds11

About sodium 2-dodecylbenzene-1,4-diol

sodium 2-dodecylbenzene-1,4-diol (PubChem CID 23460783) has the molecular formula C18H30NaO2+ and a molecular weight of 301.43 g/mol. Its IUPAC name is sodium 2-dodecylbenzene-1,4-diol.

Molecular Properties

Compound Namesodium 2-dodecylbenzene-1,4-diol
PubChem CID23460783
Molecular FormulaC18H30NaO2+
Molecular Weight301.43 g/mol
Exact Mass301.21
IUPAC Namesodium 2-dodecylbenzene-1,4-diol
SMILESCCCCCCCCCCCCc1cc(O)ccc1O.[Na+]
InChIInChI=1S/C18H30O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19)13-14-18(16)20;/h13-15,19-20H,2-12H2,1H3;/q;+1
InChIKeySBKICSVRRANUKL-UHFFFAOYSA-N
XLogP2.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.57
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-tridecylbenzene-1,4-diol
CID 19033717
CID 70568956
CID 70568956
CID 70369806
CID 70369806
4-tricosylbenzene-1,3-diol
CID 101133990
4-nonyl-2-pentylphenol
CID 86162849
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
4-bromo-2-dodecylphenol
CID 25207881
4-bromo-2-hexylphenol
CID 22134514
4-bromo-3-hexylphenol
CID 15007737
4,5-didecylbenzene-1,2-diol
CID 15667809
4-[4-(4-hydroxyphenyl)cyclohexa-1,4-dien-1-yl]-2-pentylphenol
CID 68959503
3-methyl-4-octylphenol
CID 67863636

Frequently Asked Questions

What is the IUPAC name of sodium 2-dodecylbenzene-1,4-diol?
The IUPAC name of sodium 2-dodecylbenzene-1,4-diol (CID 23460783) is sodium 2-dodecylbenzene-1,4-diol.
What is the SMILES notation for sodium 2-dodecylbenzene-1,4-diol?
The canonical SMILES for sodium 2-dodecylbenzene-1,4-diol is CCCCCCCCCCCCc1cc(O)ccc1O.[Na+].
What is the InChIKey of sodium 2-dodecylbenzene-1,4-diol?
The InChIKey is SBKICSVRRANUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19)13-14-18(16)20;/h13-15,19-20H,2-12H2,1H3;/q;+1.
What are the key properties of sodium 2-dodecylbenzene-1,4-diol?
sodium 2-dodecylbenzene-1,4-diol has a molecular weight of 301.43 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-dodecylbenzene-1,4-diol is sourced from PubChem (CID 23460783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).