2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate

C28H40O3 — CID 145122252

IUPAC2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO/C(=C/C(=C)C(=C)/C=C\C(=C)C(C)/C=C\C(C)CC)C(=C)CC
InChIInChI=1S/C28H40O3/c1-11-21(5)13-14-23(7)24(8)15-16-25(9)26(10)19-27(22(6)12-2)30-17-18-31-28(29)20(3)4/h13-16,19,21,23H,3,6,8-12,17-18H2,1-2,4-5,7H3/b14-13-,16-15-,27-19+
InChIKeyVZUPSCSCASLPQU-AHVCRCOXSA-N
MW424.63 g/mol
LogP7.44
Rot. Bonds15

About 2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate

2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate (PubChem CID 145122252) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate
PubChem CID145122252
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO/C(=C/C(=C)C(=C)/C=C\C(=C)C(C)/C=C\C(C)CC)C(=C)CC
InChIInChI=1S/C28H40O3/c1-11-21(5)13-14-23(7)24(8)15-16-25(9)26(10)19-27(22(6)12-2)30-17-18-31-28(29)20(3)4/h13-16,19,21,23H,3,6,8-12,17-18H2,1-2,4-5,7H3/b14-13-,16-15-,27-19+
InChIKeyVZUPSCSCASLPQU-AHVCRCOXSA-N
XLogP7.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': '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 2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate (CID 145122252) is 2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCO/C(=C/C(=C)C(=C)/C=C\C(=C)C(C)/C=C\C(C)CC)C(=C)CC.
What is the InChIKey of 2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is VZUPSCSCASLPQU-AHVCRCOXSA-N. The full InChI is InChI=1S/C28H40O3/c1-11-21(5)13-14-23(7)24(8)15-16-25(9)26(10)19-27(22(6)12-2)30-17-18-31-28(29)20(3)4/h13-16,19,21,23H,3,6,8-12,17-18H2,1-2,4-5,7H3/b14-13-,16-15-,27-19+.
What are the key properties of 2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate?
2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 424.63 g/mol, XLogP of 7.44, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 145122252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).