[(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate

C21H30O4 — CID 142364105

IUPAC[(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESC=C(/C=c1/oc(=O)ccc1=C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H30O4/c1-14-10-11-17(22)25-16(14)12-15(2)24-18(23)21(9,20(6,7)8)13-19(3,4)5/h10-12H,1-2,13H2,3-9H3/b16-12+
InChIKeyNZHRXVXGKXNCHM-FOWTUZBSSA-N
MW346.47 g/mol
LogP3.38
Rot. Bonds4

About [(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate

[(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 142364105) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID142364105
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESC=C(/C=c1/oc(=O)ccc1=C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H30O4/c1-14-10-11-17(22)25-16(14)12-15(2)24-18(23)21(9,20(6,7)8)13-19(3,4)5/h10-12H,1-2,13H2,3-9H3/b16-12+
InChIKeyNZHRXVXGKXNCHM-FOWTUZBSSA-N
XLogP3.38
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 142364105) is [(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate is C=C(/C=c1/oc(=O)ccc1=C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of [(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is NZHRXVXGKXNCHM-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H30O4/c1-14-10-11-17(22)25-16(14)12-15(2)24-18(23)21(9,20(6,7)8)13-19(3,4)5/h10-12H,1-2,13H2,3-9H3/b16-12+.
What are the key properties of [(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 346.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-(3-methylidene-6-oxopyran-2-ylidene)prop-1-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 142364105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).