5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene

C21H38O — CID 70498408

IUPAC5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene
SMILESCOC1(C)C=CC=C(C)C1CCCCCCCCCC(C)C
InChIInChI=1S/C21H38O/c1-18(2)14-11-9-7-6-8-10-12-16-20-19(3)15-13-17-21(20,4)22-5/h13,15,17-18,20H,6-12,14,16H2,1-5H3
InChIKeyRKHHNUKZQLYILJ-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.69
Rot. Bonds11

About 5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene

5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene (PubChem CID 70498408) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene
PubChem CID70498408
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene
SMILESCOC1(C)C=CC=C(C)C1CCCCCCCCCC(C)C
InChIInChI=1S/C21H38O/c1-18(2)14-11-9-7-6-8-10-12-16-20-19(3)15-13-17-21(20,4)22-5/h13,15,17-18,20H,6-12,14,16H2,1-5H3
InChIKeyRKHHNUKZQLYILJ-UHFFFAOYSA-N
XLogP6.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene (CID 70498408) is 5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene is COC1(C)C=CC=C(C)C1CCCCCCCCCC(C)C.
What is the InChIKey of 5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene?
The InChIKey is RKHHNUKZQLYILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-18(2)14-11-9-7-6-8-10-12-16-20-19(3)15-13-17-21(20,4)22-5/h13,15,17-18,20H,6-12,14,16H2,1-5H3.
What are the key properties of 5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene?
5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene has a molecular weight of 306.53 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,5-dimethyl-6-(10-methylundecyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70498408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).