1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol

C23H36O3 — CID 131712132

IUPAC1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESC=O.CC(C)(C)CC(C)(C)c1ccc(O)cc1.CC1C=CC=CC1(C)O
InChIInChI=1S/C14H22O.C8H12O.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-7-5-3-4-6-8(7,2)9;1-2/h6-9,15H,10H2,1-5H3;3-7,9H,1-2H3;1H2
InChIKeyHWQXOEYTHRYZDG-UHFFFAOYSA-N
MW360.54 g/mol
LogP5.42
Rot. Bonds2

About 1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol

1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 131712132) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID131712132
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESC=O.CC(C)(C)CC(C)(C)c1ccc(O)cc1.CC1C=CC=CC1(C)O
InChIInChI=1S/C14H22O.C8H12O.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-7-5-3-4-6-8(7,2)9;1-2/h6-9,15H,10H2,1-5H3;3-7,9H,1-2H3;1H2
InChIKeyHWQXOEYTHRYZDG-UHFFFAOYSA-N
XLogP5.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol (CID 131712132) is 1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol is C=O.CC(C)(C)CC(C)(C)c1ccc(O)cc1.CC1C=CC=CC1(C)O.
What is the InChIKey of 1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is HWQXOEYTHRYZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C8H12O.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-7-5-3-4-6-8(7,2)9;1-2/h6-9,15H,10H2,1-5H3;3-7,9H,1-2H3;1H2.
What are the key properties of 1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol?
1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 360.54 g/mol, XLogP of 5.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 131712132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).