methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate

C18H29NO2 — CID 10968287

IUPACmethyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate
SMILESC=CC(=C)CC/C=C(/C)CC(/C=C(\C)C(=O)OC)N(C)C
InChIInChI=1S/C18H29NO2/c1-8-14(2)10-9-11-15(3)12-17(19(5)6)13-16(4)18(20)21-7/h8,11,13,17H,1-2,9-10,12H2,3-7H3/b15-11-,16-13+
InChIKeyVXJDTHUXAOYIBF-GYPBQELOSA-N
MW291.44 g/mol
LogP3.89
Rot. Bonds9

About methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate

methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate (PubChem CID 10968287) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate.

Molecular Properties

Compound Namemethyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate
PubChem CID10968287
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Namemethyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate
SMILESC=CC(=C)CC/C=C(/C)CC(/C=C(\C)C(=O)OC)N(C)C
InChIInChI=1S/C18H29NO2/c1-8-14(2)10-9-11-15(3)12-17(19(5)6)13-16(4)18(20)21-7/h8,11,13,17H,1-2,9-10,12H2,3-7H3/b15-11-,16-13+
InChIKeyVXJDTHUXAOYIBF-GYPBQELOSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate?
The IUPAC name of methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate (CID 10968287) is methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate.
What is the SMILES notation for methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate?
The canonical SMILES for methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate is C=CC(=C)CC/C=C(/C)CC(/C=C(\C)C(=O)OC)N(C)C.
What is the InChIKey of methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate?
The InChIKey is VXJDTHUXAOYIBF-GYPBQELOSA-N. The full InChI is InChI=1S/C18H29NO2/c1-8-14(2)10-9-11-15(3)12-17(19(5)6)13-16(4)18(20)21-7/h8,11,13,17H,1-2,9-10,12H2,3-7H3/b15-11-,16-13+.
What are the key properties of methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate?
methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate has a molecular weight of 291.44 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6Z)-4-(dimethylamino)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienoate is sourced from PubChem (CID 10968287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).