ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene

C22H36O — CID 143066662

IUPACethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene
SMILESC=C/C=C\C(=C)C.CC.CCCCCCOc1ccc(C)cc1
InChIInChI=1S/C13H20O.C7H10.C2H6/c1-3-4-5-6-11-14-13-9-7-12(2)8-10-13;1-4-5-6-7(2)3;1-2/h7-10H,3-6,11H2,1-2H3;4-6H,1-2H2,3H3;1-2H3/b;6-5-;
InChIKeyAWXHFIQJIPUEBR-XRPAZMCKSA-N
MW316.53 g/mol
LogP7.29
Rot. Bonds8

About ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene

ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene (PubChem CID 143066662) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene.

Molecular Properties

Compound Nameethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene
PubChem CID143066662
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Nameethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene
SMILESC=C/C=C\C(=C)C.CC.CCCCCCOc1ccc(C)cc1
InChIInChI=1S/C13H20O.C7H10.C2H6/c1-3-4-5-6-11-14-13-9-7-12(2)8-10-13;1-4-5-6-7(2)3;1-2/h7-10H,3-6,11H2,1-2H3;4-6H,1-2H2,3H3;1-2H3/b;6-5-;
InChIKeyAWXHFIQJIPUEBR-XRPAZMCKSA-N
XLogP7.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;(3Z)-2-methylhexa-1,3,5-triene;1,4-xylene
CID 144729160
ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene
CID 154693915
1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene
CID 58428325
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-methyl-4-tridec-12-enoxybenzene
CID 139447523
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene?
The IUPAC name of ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene (CID 143066662) is ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene.
What is the SMILES notation for ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene?
The canonical SMILES for ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene is C=C/C=C\C(=C)C.CC.CCCCCCOc1ccc(C)cc1.
What is the InChIKey of ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene?
The InChIKey is AWXHFIQJIPUEBR-XRPAZMCKSA-N. The full InChI is InChI=1S/C13H20O.C7H10.C2H6/c1-3-4-5-6-11-14-13-9-7-12(2)8-10-13;1-4-5-6-7(2)3;1-2/h7-10H,3-6,11H2,1-2H3;4-6H,1-2H2,3H3;1-2H3/b;6-5-;.
What are the key properties of ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene?
ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene has a molecular weight of 316.53 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene is sourced from PubChem (CID 143066662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).