1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

C29H48O3 — CID 160907499

IUPAC1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C19H34O3.C10H14/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7;1-8(2)10-6-4-9(3)5-7-10/h8,11,14-16H,9-10,12-13H2,1-7H3;4-8H,1-3H3
InChIKeySQILGRPYXSCWBH-UHFFFAOYSA-N
MW444.70 g/mol
LogP8.18
Rot. Bonds11

About 1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 160907499) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID160907499
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C19H34O3.C10H14/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7;1-8(2)10-6-4-9(3)5-7-10/h8,11,14-16H,9-10,12-13H2,1-7H3;4-8H,1-3H3
InChIKeySQILGRPYXSCWBH-UHFFFAOYSA-N
XLogP8.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 58.18
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'}

Analyze 1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 5366546
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
benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 88845415
ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 137379951
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 22235072
(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 129230306
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
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
ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate
CID 54084564
methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of 1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (CID 160907499) is 1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for 1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for 1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is SQILGRPYXSCWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3.C10H14/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7;1-8(2)10-6-4-9(3)5-7-10/h8,11,14-16H,9-10,12-13H2,1-7H3;4-8H,1-3H3.
What are the key properties of 1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 444.70 g/mol, XLogP of 8.18, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 160907499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).