(3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene

C21H30O2 — CID 145121924

IUPAC(3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene
SMILESC=C(C)/C=C\C(=C)C(=C)/C=C(\OCCOCC(=C)C)C(=C)CC
InChIInChI=1S/C21H30O2/c1-9-18(6)21(23-13-12-22-15-17(4)5)14-20(8)19(7)11-10-16(2)3/h10-11,14H,2,4,6-9,12-13,15H2,1,3,5H3/b11-10-,21-14+
InChIKeyLTYWRXCEZZRGCN-XMQYJYGRSA-N
MW314.47 g/mol
LogP5.69
Rot. Bonds12

About (3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene

(3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene (PubChem CID 145121924) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene.

Molecular Properties

Compound Name(3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene
PubChem CID145121924
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene
SMILESC=C(C)/C=C\C(=C)C(=C)/C=C(\OCCOCC(=C)C)C(=C)CC
InChIInChI=1S/C21H30O2/c1-9-18(6)21(23-13-12-22-15-17(4)5)14-20(8)19(7)11-10-16(2)3/h10-11,14H,2,4,6-9,12-13,15H2,1,3,5H3/b11-10-,21-14+
InChIKeyLTYWRXCEZZRGCN-XMQYJYGRSA-N
XLogP5.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine
CID 11287020
6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyran
CID 11458036
(3E)-3-[2-(1,1-difluoroethoxy)ethoxy]-2,4-dimethylhexa-1,3,5-triene;ethane
CID 144307327
(3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene
CID 145498388
(2E,4E)-4-[2-(2-fluoropropoxy)ethoxy]-3-methoxy-6-methylideneocta-2,4-diene
CID 155119673
(3Z)-3-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene
CID 176700998
(3E)-2-fluoro-4-(2-methoxyethoxy)-6-methyl-5-methylidenehepta-1,3-diene
CID 176701211
(3E)-2-fluoro-6-methyl-5-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hepta-1,3-diene
CID 176701512
(3E)-3-[2-(1,1-difluoroethoxy)ethoxy]-2,4-dimethylhexa-1,3,5-triene
CID 144307328
(3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene
CID 145121909
(4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene
CID 145121954
(3E)-5-fluoro-3-(2-methoxyethoxy)-2-methylhexa-1,3,5-triene
CID 169135905

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene?
The IUPAC name of (3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene (CID 145121924) is (3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene.
What is the SMILES notation for (3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene?
The canonical SMILES for (3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene is C=C(C)/C=C\C(=C)C(=C)/C=C(\OCCOCC(=C)C)C(=C)CC.
What is the InChIKey of (3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene?
The InChIKey is LTYWRXCEZZRGCN-XMQYJYGRSA-N. The full InChI is InChI=1S/C21H30O2/c1-9-18(6)21(23-13-12-22-15-17(4)5)14-20(8)19(7)11-10-16(2)3/h10-11,14H,2,4,6-9,12-13,15H2,1,3,5H3/b11-10-,21-14+.
What are the key properties of (3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene?
(3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene has a molecular weight of 314.47 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-2-methyl-5,6,9-trimethylidene-8-[2-(2-methylprop-2-enoxy)ethoxy]undeca-1,3,7-triene is sourced from PubChem (CID 145121924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).