[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate

C31H45NO5 — CID 118693211

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate
SMILESC=CCc1ccc(OC(=O)NC(C(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)c(OC)c1
InChIInChI=1S/C31H45NO5/c1-9-12-26-17-18-27(28(21-26)35-8)37-31(34)32-29(23(4)5)30(33)36-20-19-25(7)16-11-15-24(6)14-10-13-22(2)3/h9,13,15,17-19,21,23,29H,1,10-12,14,16,20H2,2-8H3,(H,32,34)/b24-15+,25-19+
InChIKeyLHRIHLBNBMXOPR-QJKQFKROSA-N
MW511.70 g/mol
LogP7.50
Rot. Bonds15

About [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate (PubChem CID 118693211) has the molecular formula C31H45NO5 and a molecular weight of 511.70 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate
PubChem CID118693211
Molecular FormulaC31H45NO5
Molecular Weight511.70 g/mol
Exact Mass511.33
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate
SMILESC=CCc1ccc(OC(=O)NC(C(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)c(OC)c1
InChIInChI=1S/C31H45NO5/c1-9-12-26-17-18-27(28(21-26)35-8)37-31(34)32-29(23(4)5)30(33)36-20-19-25(7)16-11-15-24(6)14-10-13-22(2)3/h9,13,15,17-19,21,23,29H,1,10-12,14,16,20H2,2-8H3,(H,32,34)/b24-15+,25-19+
InChIKeyLHRIHLBNBMXOPR-QJKQFKROSA-N
XLogP7.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.70
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate (CID 118693211) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate is C=CCc1ccc(OC(=O)NC(C(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)c(OC)c1.
What is the InChIKey of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate?
The InChIKey is LHRIHLBNBMXOPR-QJKQFKROSA-N. The full InChI is InChI=1S/C31H45NO5/c1-9-12-26-17-18-27(28(21-26)35-8)37-31(34)32-29(23(4)5)30(33)36-20-19-25(7)16-11-15-24(6)14-10-13-22(2)3/h9,13,15,17-19,21,23,29H,1,10-12,14,16,20H2,2-8H3,(H,32,34)/b24-15+,25-19+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate has a molecular weight of 511.70 g/mol, XLogP of 7.50, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[(2-methoxy-4-prop-2-enylphenoxy)carbonylamino]-3-methylbutanoate is sourced from PubChem (CID 118693211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).