1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene

C14H16O2 — CID 143729565

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene
SMILESC=C/C=C(\C=C)Oc1cccc(COC)c1
InChIInChI=1S/C14H16O2/c1-4-7-13(5-2)16-14-9-6-8-12(10-14)11-15-3/h4-10H,1-2,11H2,3H3/b13-7+
InChIKeyLLBAZMCNRZDMKS-NTUHNPAUSA-N
MW216.28 g/mol
LogP3.47
Rot. Bonds6

About 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene

1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene (PubChem CID 143729565) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene
PubChem CID143729565
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene
SMILESC=C/C=C(\C=C)Oc1cccc(COC)c1
InChIInChI=1S/C14H16O2/c1-4-7-13(5-2)16-14-9-6-8-12(10-14)11-15-3/h4-10H,1-2,11H2,3H3/b13-7+
InChIKeyLLBAZMCNRZDMKS-NTUHNPAUSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol
CID 167461201
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 142063297
1-(methoxymethoxy)-3-(methoxymethyl)benzene
CID 138736318
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255
[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 63984221
1-[3-(methoxymethyl)phenoxy]-2-methylpropan-2-ol
CID 63985540
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
1-[3-(methoxymethyl)phenoxy]-3,3-dimethylbutan-2-one
CID 63986983
4-[3-(methoxymethyl)phenoxy]pentan-2-ol
CID 64720842
methyl 2-ethyl-4-[3-(methoxymethyl)phenoxy]but-2-enoate
CID 77101360
1-ethyl-3-(methoxymethyl)benzene
CID 54065687
2-[3-(methoxymethyl)phenoxy]propanimidamide
CID 63984205

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene (CID 143729565) is 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene is C=C/C=C(\C=C)Oc1cccc(COC)c1.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene?
The InChIKey is LLBAZMCNRZDMKS-NTUHNPAUSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-7-13(5-2)16-14-9-6-8-12(10-14)11-15-3/h4-10H,1-2,11H2,3H3/b13-7+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene?
1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene has a molecular weight of 216.28 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene is sourced from PubChem (CID 143729565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).