1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene

C16H18O — CID 167286021

IUPAC1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene
SMILESC=C/C(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/h5-12H,1-2H2,3-4H3/b13-7-,15-10+
InChIKeyJTLDJXVFDNWWCC-IFECZTAMSA-N
MW226.32 g/mol
LogP4.58
Rot. Bonds5

About 1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene

1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene (PubChem CID 167286021) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene.

Molecular Properties

Compound Name1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene
PubChem CID167286021
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene
SMILESC=C/C(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/h5-12H,1-2H2,3-4H3/b13-7-,15-10+
InChIKeyJTLDJXVFDNWWCC-IFECZTAMSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.58
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'}

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Related Compounds

1-methyl-4-penta-1,3-dien-3-yloxybenzene
CID 123811564
ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene
CID 177026748
1-[(1E,3E,5Z)-3,6-dimethylocta-1,3,5,7-tetraenyl]-4-methylbenzene;ethane
CID 142174237
1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene
CID 169209291
1-methyl-4-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]benzene
CID 142964933
1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-4-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]propan-2-yl]benzene
CID 142614427
(2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one
CID 170245795
1-[(Z)-but-2-en-2-yl]oxy-4-methylbenzene
CID 89339068
ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 144940147
2-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxyphenol
CID 169209301
(3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine
CID 142886746
[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
CID 155031076

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene?
The IUPAC name of 1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene (CID 167286021) is 1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene.
What is the SMILES notation for 1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene?
The canonical SMILES for 1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene is C=C/C(C)=C\C=C(/C=C)Oc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene?
The InChIKey is JTLDJXVFDNWWCC-IFECZTAMSA-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/h5-12H,1-2H2,3-4H3/b13-7-,15-10+.
What are the key properties of 1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene?
1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene has a molecular weight of 226.32 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene is sourced from PubChem (CID 167286021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).