ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene

C16H24O — CID 144511100

IUPACethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene
SMILESC=C/C=C(\CCC)Oc1ccc(C)cc1.CC
InChIInChI=1S/C14H18O.C2H6/c1-4-6-13(7-5-2)15-14-10-8-12(3)9-11-14;1-2/h4,6,8-11H,1,5,7H2,2-3H3;1-2H3/b13-6+;
InChIKeyONXWWVSQLFMMKU-AWFSDRIXSA-N
MW232.37 g/mol
LogP5.27
Rot. Bonds5

About ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene

ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene (PubChem CID 144511100) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene.

Molecular Properties

Compound Nameethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene
PubChem CID144511100
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Nameethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene
SMILESC=C/C=C(\CCC)Oc1ccc(C)cc1.CC
InChIInChI=1S/C14H18O.C2H6/c1-4-6-13(7-5-2)15-14-10-8-12(3)9-11-14;1-2/h4,6,8-11H,1,5,7H2,2-3H3;1-2H3/b13-6+;
InChIKeyONXWWVSQLFMMKU-AWFSDRIXSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.37
LogP ≤ 55.27
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'}

Analyze ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene 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

ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene
CID 177026748
1-methyl-4-penta-1,3-dien-3-yloxybenzene
CID 123811564
1-[(Z)-oct-4-en-4-yl]oxy-4-phenylbenzene
CID 46187067
(4-methylphenyl) 3-ethylsulfanylpropanoate
CID 78886480
ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 144940147
1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene
CID 142908049
bis(4-methylphenyl) butanedioate
CID 14740597
1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene
CID 167286021
[4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate
CID 88972096
2-[(3Z)-hepta-1,3-dien-4-yl]-4-methoxy-1-methylbenzene
CID 89339234
bis(4-methylphenyl) carbonate;ethane
CID 145416039
1-[(Z)-but-2-en-2-yl]oxy-4-methylbenzene
CID 89339068

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene?
The IUPAC name of ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene (CID 144511100) is ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene.
What is the SMILES notation for ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene?
The canonical SMILES for ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene is C=C/C=C(\CCC)Oc1ccc(C)cc1.CC.
What is the InChIKey of ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene?
The InChIKey is ONXWWVSQLFMMKU-AWFSDRIXSA-N. The full InChI is InChI=1S/C14H18O.C2H6/c1-4-6-13(7-5-2)15-14-10-8-12(3)9-11-14;1-2/h4,6,8-11H,1,5,7H2,2-3H3;1-2H3/b13-6+;.
What are the key properties of ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene?
ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene has a molecular weight of 232.37 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene is sourced from PubChem (CID 144511100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).