methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate

C23H40O3 — CID 138528442

IUPACmethyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate
SMILESCCCCCCCCCCCCCCCC1=CCCC(O)=C1C(=O)OC
InChIInChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(24)22(20)23(25)26-2/h18,24H,3-17,19H2,1-2H3
InChIKeyWXHXTIKOEAAHSS-UHFFFAOYSA-N
MW364.57 g/mol
LogP7.17
Rot. Bonds15

About methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate

methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 138528442) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate
PubChem CID138528442
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Namemethyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate
SMILESCCCCCCCCCCCCCCCC1=CCCC(O)=C1C(=O)OC
InChIInChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(24)22(20)23(25)26-2/h18,24H,3-17,19H2,1-2H3
InChIKeyWXHXTIKOEAAHSS-UHFFFAOYSA-N
XLogP7.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate (CID 138528442) is methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate is CCCCCCCCCCCCCCCC1=CCCC(O)=C1C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is WXHXTIKOEAAHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(24)22(20)23(25)26-2/h18,24H,3-17,19H2,1-2H3.
What are the key properties of methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate?
methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 364.57 g/mol, XLogP of 7.17, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 138528442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).