1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol

C23H42O4 — CID 67095718

IUPAC1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol
SMILESCCCCCCCCCCCCCCCC1=CC=C(OC)C(O)(OC)C1O
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19-21(26-2)23(25,27-3)22(20)24/h18-19,22,24-25H,4-17H2,1-3H3
InChIKeyACJKWMGEICMGGN-UHFFFAOYSA-N
MW382.59 g/mol
LogP5.63
Rot. Bonds16

About 1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol

1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol (PubChem CID 67095718) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol
PubChem CID67095718
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol
SMILESCCCCCCCCCCCCCCCC1=CC=C(OC)C(O)(OC)C1O
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19-21(26-2)23(25,27-3)22(20)24/h18-19,22,24-25H,4-17H2,1-3H3
InChIKeyACJKWMGEICMGGN-UHFFFAOYSA-N
XLogP5.63
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol (CID 67095718) is 1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol is CCCCCCCCCCCCCCCC1=CC=C(OC)C(O)(OC)C1O.
What is the InChIKey of 1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is ACJKWMGEICMGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19-21(26-2)23(25,27-3)22(20)24/h18-19,22,24-25H,4-17H2,1-3H3.
What are the key properties of 1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol?
1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 382.59 g/mol, XLogP of 5.63, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 67095718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).