(3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane

C33H54O2 — CID 142616771

IUPAC(3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane
SMILESC#C/C=C\C(C)=C(C)C.CC.CC.CC.CC.Cc1ccc(Oc2cc(C)c(O)cc2C)cc1C
InChIInChI=1S/C16H18O2.C9H12.4C2H6/c1-10-5-6-14(7-11(10)2)18-16-9-12(3)15(17)8-13(16)4;1-5-6-7-9(4)8(2)3;4*1-2/h5-9,17H,1-4H3;1,6-7H,2-4H3;4*1-2H3/b;7-6-;;;;
InChIKeyKCLFXWRVVGEYAX-ACSSXNGNSA-N
MW482.79 g/mol
LogP11.06
Rot. Bonds3

About (3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane

(3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane (PubChem CID 142616771) has the molecular formula C33H54O2 and a molecular weight of 482.79 g/mol. Its IUPAC name is (3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane.

Molecular Properties

Compound Name(3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane
PubChem CID142616771
Molecular FormulaC33H54O2
Molecular Weight482.79 g/mol
Exact Mass482.41
IUPAC Name(3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane
SMILESC#C/C=C\C(C)=C(C)C.CC.CC.CC.CC.Cc1ccc(Oc2cc(C)c(O)cc2C)cc1C
InChIInChI=1S/C16H18O2.C9H12.4C2H6/c1-10-5-6-14(7-11(10)2)18-16-9-12(3)15(17)8-13(16)4;1-5-6-7-9(4)8(2)3;4*1-2/h5-9,17H,1-4H3;1,6-7H,2-4H3;4*1-2H3/b;7-6-;;;;
InChIKeyKCLFXWRVVGEYAX-ACSSXNGNSA-N
XLogP11.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane with MolForge

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Related Compounds

4-(4-hydroxyphenoxy)-2,5-dimethylphenol
CID 18696457
4-(4-hydroxy-2,5-dimethylphenoxy)-2,5-dimethylphenol
CID 22041993
1,4-bis(2,5-dimethylphenoxy)-2-methylbenzene
CID 160687040
2-(4-hydroxy-3-methylphenoxy)-6-methylphenol
CID 66844209
1,2-dimethyl-4-(4-methylphenoxy)benzene
CID 15324949
1,2-dimethyl-4-(2-methylprop-1-enoxy)benzene
CID 88971342
CID 59952153
CID 59952153
4-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienoxy]-1,2-dimethylbenzene
CID 170928678
1-[3-(3,4-dimethylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105406718
2-chloro-6-(3,4-dimethylphenoxy)aniline
CID 104834930
1,2-dimethoxy-4-(5-methoxy-2-methylphenoxy)benzene
CID 123959246
2-methyl-4-phenoxyphenol
CID 23089676

Frequently Asked Questions

What is the IUPAC name of (3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane?
The IUPAC name of (3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane (CID 142616771) is (3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane.
What is the SMILES notation for (3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane?
The canonical SMILES for (3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane is C#C/C=C\C(C)=C(C)C.CC.CC.CC.CC.Cc1ccc(Oc2cc(C)c(O)cc2C)cc1C.
What is the InChIKey of (3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane?
The InChIKey is KCLFXWRVVGEYAX-ACSSXNGNSA-N. The full InChI is InChI=1S/C16H18O2.C9H12.4C2H6/c1-10-5-6-14(7-11(10)2)18-16-9-12(3)15(17)8-13(16)4;1-5-6-7-9(4)8(2)3;4*1-2/h5-9,17H,1-4H3;1,6-7H,2-4H3;4*1-2H3/b;7-6-;;;;.
What are the key properties of (3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane?
(3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane has a molecular weight of 482.79 g/mol, XLogP of 11.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5,6-dimethylhepta-3,5-dien-1-yne;4-(3,4-dimethylphenoxy)-2,5-dimethylphenol;ethane is sourced from PubChem (CID 142616771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).