[(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene

C28H40O2 — CID 145122150

IUPAC[(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene
SMILESC=C(/C=C(/COC(C)=O)C(=C)CC)C(=C)/C(C)=C\C(=C)[C@@]1(C)C=CC(C)C1.C=CC
InChIInChI=1S/C25H34O2.C3H6/c1-10-18(3)24(16-27-23(8)26)14-20(5)22(7)19(4)13-21(6)25(9)12-11-17(2)15-25;1-3-2/h11-14,17H,3,5-7,10,15-16H2,1-2,4,8-9H3;3H,1H2,2H3/b19-13-,24-14-;/t17?,25-;/m0./s1
InChIKeyHWMOOOCEILMUFA-CKTJVWNVSA-N
MW408.63 g/mol
LogP7.85
Rot. Bonds9

About [(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene

[(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene (PubChem CID 145122150) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is [(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene.

Molecular Properties

Compound Name[(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene
PubChem CID145122150
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name[(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene
SMILESC=C(/C=C(/COC(C)=O)C(=C)CC)C(=C)/C(C)=C\C(=C)[C@@]1(C)C=CC(C)C1.C=CC
InChIInChI=1S/C25H34O2.C3H6/c1-10-18(3)24(16-27-23(8)26)14-20(5)22(7)19(4)13-21(6)25(9)12-11-17(2)15-25;1-3-2/h11-14,17H,3,5-7,10,15-16H2,1-2,4,8-9H3;3H,1H2,2H3/b19-13-,24-14-;/t17?,25-;/m0./s1
InChIKeyHWMOOOCEILMUFA-CKTJVWNVSA-N
XLogP7.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene?
The IUPAC name of [(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene (CID 145122150) is [(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene.
What is the SMILES notation for [(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene?
The canonical SMILES for [(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene is C=C(/C=C(/COC(C)=O)C(=C)CC)C(=C)/C(C)=C\C(=C)[C@@]1(C)C=CC(C)C1.C=CC.
What is the InChIKey of [(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene?
The InChIKey is HWMOOOCEILMUFA-CKTJVWNVSA-N. The full InChI is InChI=1S/C25H34O2.C3H6/c1-10-18(3)24(16-27-23(8)26)14-20(5)22(7)19(4)13-21(6)25(9)12-11-17(2)15-25;1-3-2/h11-14,17H,3,5-7,10,15-16H2,1-2,4,8-9H3;3H,1H2,2H3/b19-13-,24-14-;/t17?,25-;/m0./s1.
What are the key properties of [(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene?
[(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene has a molecular weight of 408.63 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6Z)-2-but-1-en-2-yl-8-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-6-methyl-4,5-dimethylidenenona-2,6,8-trienyl] acetate;prop-1-ene is sourced from PubChem (CID 145122150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).