1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene

C19H30O2 — CID 159325536

IUPAC1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene
SMILESCOCCCC(C=C(C)C)C(C)(C)Oc1ccc(C)cc1
InChIInChI=1S/C19H30O2/c1-15(2)14-17(8-7-13-20-6)19(4,5)21-18-11-9-16(3)10-12-18/h9-12,14,17H,7-8,13H2,1-6H3
InChIKeyIQBAHDONSFSSBU-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.16
Rot. Bonds8

About 1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene

1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene (PubChem CID 159325536) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene.

Molecular Properties

Compound Name1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene
PubChem CID159325536
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene
SMILESCOCCCC(C=C(C)C)C(C)(C)Oc1ccc(C)cc1
InChIInChI=1S/C19H30O2/c1-15(2)14-17(8-7-13-20-6)19(4,5)21-18-11-9-16(3)10-12-18/h9-12,14,17H,7-8,13H2,1-6H3
InChIKeyIQBAHDONSFSSBU-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
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 1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene?
The IUPAC name of 1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene (CID 159325536) is 1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene.
What is the SMILES notation for 1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene?
The canonical SMILES for 1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene is COCCCC(C=C(C)C)C(C)(C)Oc1ccc(C)cc1.
What is the InChIKey of 1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene?
The InChIKey is IQBAHDONSFSSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-15(2)14-17(8-7-13-20-6)19(4,5)21-18-11-9-16(3)10-12-18/h9-12,14,17H,7-8,13H2,1-6H3.
What are the key properties of 1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene?
1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene has a molecular weight of 290.45 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropyl)-2,5-dimethylhex-4-en-2-yl]oxy-4-methylbenzene is sourced from PubChem (CID 159325536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).