5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol

C21H30O2 — CID 123526249

IUPAC5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol
SMILESCCCCCC=Cc1cc(O)c(C2C=C(C)CCC2)c(OC)c1
InChIInChI=1S/C21H30O2/c1-4-5-6-7-8-11-17-14-19(22)21(20(15-17)23-3)18-12-9-10-16(2)13-18/h8,11,13-15,18,22H,4-7,9-10,12H2,1-3H3
InChIKeyFGEMLTVSXWVKNW-UHFFFAOYSA-N
MW314.47 g/mol
LogP6.21
Rot. Bonds7

About 5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol

5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol (PubChem CID 123526249) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol.

Molecular Properties

Compound Name5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol
PubChem CID123526249
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol
SMILESCCCCCC=Cc1cc(O)c(C2C=C(C)CCC2)c(OC)c1
InChIInChI=1S/C21H30O2/c1-4-5-6-7-8-11-17-14-19(22)21(20(15-17)23-3)18-12-9-10-16(2)13-18/h8,11,13-15,18,22H,4-7,9-10,12H2,1-3H3
InChIKeyFGEMLTVSXWVKNW-UHFFFAOYSA-N
XLogP6.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol?
The IUPAC name of 5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol (CID 123526249) is 5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol.
What is the SMILES notation for 5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol?
The canonical SMILES for 5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol is CCCCCC=Cc1cc(O)c(C2C=C(C)CCC2)c(OC)c1.
What is the InChIKey of 5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol?
The InChIKey is FGEMLTVSXWVKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-5-6-7-8-11-17-14-19(22)21(20(15-17)23-3)18-12-9-10-16(2)13-18/h8,11,13-15,18,22H,4-7,9-10,12H2,1-3H3.
What are the key properties of 5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol?
5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol has a molecular weight of 314.47 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hept-1-enyl-3-methoxy-2-(3-methylcyclohex-2-en-1-yl)phenol is sourced from PubChem (CID 123526249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).