5-chloro-2-dodecylphenol

C18H29ClO — CID 102279992

IUPAC5-chloro-2-dodecylphenol
SMILESCCCCCCCCCCCCc1ccc(Cl)cc1O
InChIInChI=1S/C18H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,20H,2-12H2,1H3
InChIKeyQQRHNYDNNXYPJO-UHFFFAOYSA-N
MW296.88 g/mol
LogP6.51
Rot. Bonds11

About 5-chloro-2-dodecylphenol

5-chloro-2-dodecylphenol (PubChem CID 102279992) has the molecular formula C18H29ClO and a molecular weight of 296.88 g/mol. Its IUPAC name is 5-chloro-2-dodecylphenol.

Molecular Properties

Compound Name5-chloro-2-dodecylphenol
PubChem CID102279992
Molecular FormulaC18H29ClO
Molecular Weight296.88 g/mol
Exact Mass296.19
IUPAC Name5-chloro-2-dodecylphenol
SMILESCCCCCCCCCCCCc1ccc(Cl)cc1O
InChIInChI=1S/C18H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,20H,2-12H2,1H3
InChIKeyQQRHNYDNNXYPJO-UHFFFAOYSA-N
XLogP6.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.88
LogP ≤ 56.51
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

4-tricosylbenzene-1,3-diol
CID 101133990
2-butyl-5-pentadecylphenol
CID 175271686
5-amino-2-nonylphenol
CID 152595596
5-chloro-2-dodecylaniline
CID 139793979
2-(3-bromopropyl)-5-chlorophenol
CID 118836469
4-chloro-6-heptylbenzene-1,3-diol
CID 23195029
2-dodecylphenol
CID 160834917
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
5-ethoxy-2-hexylphenol
CID 3021981
3-hydroxy-4-undecylbenzoic acid
CID 101311225
4,5-didecylbenzene-1,2-diol
CID 15667809
anthracene;4-octadecylbenzene-1,3-diol
CID 88648035

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-dodecylphenol?
The IUPAC name of 5-chloro-2-dodecylphenol (CID 102279992) is 5-chloro-2-dodecylphenol.
What is the SMILES notation for 5-chloro-2-dodecylphenol?
The canonical SMILES for 5-chloro-2-dodecylphenol is CCCCCCCCCCCCc1ccc(Cl)cc1O.
What is the InChIKey of 5-chloro-2-dodecylphenol?
The InChIKey is QQRHNYDNNXYPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,20H,2-12H2,1H3.
What are the key properties of 5-chloro-2-dodecylphenol?
5-chloro-2-dodecylphenol has a molecular weight of 296.88 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-dodecylphenol is sourced from PubChem (CID 102279992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).