propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate

C21H38O3 — CID 140994007

IUPACpropan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate
SMILESCC(/C=C/CC(C)CCCC(C)C)=C(/OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C21H38O3/c1-15(2)11-9-12-18(7)13-10-14-19(8)20(23-16(3)4)21(22)24-17(5)6/h10,14-18H,9,11-13H2,1-8H3/b14-10+,20-19-
InChIKeyZSPVOWXXUMKFJF-JVJPFGRJSA-N
MW338.53 g/mol
LogP6.05
Rot. Bonds11

About propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate

propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate (PubChem CID 140994007) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate.

Molecular Properties

Compound Namepropan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate
PubChem CID140994007
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Namepropan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate
SMILESCC(/C=C/CC(C)CCCC(C)C)=C(/OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C21H38O3/c1-15(2)11-9-12-18(7)13-10-14-19(8)20(23-16(3)4)21(22)24-17(5)6/h10,14-18H,9,11-13H2,1-8H3/b14-10+,20-19-
InChIKeyZSPVOWXXUMKFJF-JVJPFGRJSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

2-Methylpropyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate
CID 14923836
ethyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
CID 21437584
propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437588
butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437623
propyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437688
propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437691
ethyl (2E,4E)-10-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522924
propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4,11-trienoate
CID 44283584
propan-2-yl (2E,4E)-10-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 44283815
Ethyl 6-oxo-3,4-dipentylpyran-2-carboxylate
CID 164685927
[6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate
CID 139266805
2-oxopropyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 9950605

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate?
The IUPAC name of propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate (CID 140994007) is propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate.
What is the SMILES notation for propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate?
The canonical SMILES for propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate is CC(/C=C/CC(C)CCCC(C)C)=C(/OC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate?
The InChIKey is ZSPVOWXXUMKFJF-JVJPFGRJSA-N. The full InChI is InChI=1S/C21H38O3/c1-15(2)11-9-12-18(7)13-10-14-19(8)20(23-16(3)4)21(22)24-17(5)6/h10,14-18H,9,11-13H2,1-8H3/b14-10+,20-19-.
What are the key properties of propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate?
propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate has a molecular weight of 338.53 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate is sourced from PubChem (CID 140994007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).