propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

C19H34O3 — CID 5366546

IUPACpropan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C
InChIInChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+
InChIKeyNFGXHKASABOEEW-LDRANXPESA-N
MW310.48 g/mol
LogP5.06
Rot. Bonds10

About propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 5366546) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namepropan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID5366546
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namepropan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C
InChIInChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+
InChIKeyNFGXHKASABOEEW-LDRANXPESA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

propan-2-yl (7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 6710719
propan-2-yl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 16722132
1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 160907499
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 22235072
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437723
(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 129230306
benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 88845415
methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 91068703
ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 137379951
propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733732
methyl (2E,4E)-3,7,10,11-tetramethyldodeca-2,4-dienoate
CID 21437627
methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (CID 5366546) is propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is NFGXHKASABOEEW-LDRANXPESA-N. The full InChI is InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+.
What are the key properties of propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 310.48 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 5366546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).