1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene

C16H18O — CID 142206755

IUPAC1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene
SMILESC#CC(C)/C=C\C(=C/C)Oc1ccc(C)cc1
InChIInChI=1S/C16H18O/c1-5-13(3)7-10-15(6-2)17-16-11-8-14(4)9-12-16/h1,6-13H,2-4H3/b10-7-,15-6+
InChIKeyHWCDKBGMRPFNND-RJSHXBOESA-N
MW226.32 g/mol
LogP4.10
Rot. Bonds4

About 1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene

1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene (PubChem CID 142206755) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene.

Molecular Properties

Compound Name1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene
PubChem CID142206755
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene
SMILESC#CC(C)/C=C\C(=C/C)Oc1ccc(C)cc1
InChIInChI=1S/C16H18O/c1-5-13(3)7-10-15(6-2)17-16-11-8-14(4)9-12-16/h1,6-13H,2-4H3/b10-7-,15-6+
InChIKeyHWCDKBGMRPFNND-RJSHXBOESA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene?
The IUPAC name of 1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene (CID 142206755) is 1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene.
What is the SMILES notation for 1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene?
The canonical SMILES for 1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene is C#CC(C)/C=C\C(=C/C)Oc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene?
The InChIKey is HWCDKBGMRPFNND-RJSHXBOESA-N. The full InChI is InChI=1S/C16H18O/c1-5-13(3)7-10-15(6-2)17-16-11-8-14(4)9-12-16/h1,6-13H,2-4H3/b10-7-,15-6+.
What are the key properties of 1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene?
1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene has a molecular weight of 226.32 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene is sourced from PubChem (CID 142206755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).