[(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate

C19H26O6 — CID 101457615

IUPAC[(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC(=C)/C(C)=C/[C@@H]1OC(C)(C)O[C@H]1CC(=O)C(=C)C
InChIInChI=1S/C19H26O6/c1-8-9-22-18(21)23-14(5)13(4)10-16-17(11-15(20)12(2)3)25-19(6,7)24-16/h8,10,16-17H,1-2,5,9,11H2,3-4,6-7H3/b13-10+/t16-,17-/m0/s1
InChIKeyBAZWTLPQULACJN-HTSSDKKRSA-N
MW350.41 g/mol
LogP3.84
Rot. Bonds8

About [(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate

[(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate (PubChem CID 101457615) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate
PubChem CID101457615
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC(=C)/C(C)=C/[C@@H]1OC(C)(C)O[C@H]1CC(=O)C(=C)C
InChIInChI=1S/C19H26O6/c1-8-9-22-18(21)23-14(5)13(4)10-16-17(11-15(20)12(2)3)25-19(6,7)24-16/h8,10,16-17H,1-2,5,9,11H2,3-4,6-7H3/b13-10+/t16-,17-/m0/s1
InChIKeyBAZWTLPQULACJN-HTSSDKKRSA-N
XLogP3.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate?
The IUPAC name of [(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate (CID 101457615) is [(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate?
The canonical SMILES for [(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate is C=CCOC(=O)OC(=C)/C(C)=C/[C@@H]1OC(C)(C)O[C@H]1CC(=O)C(=C)C.
What is the InChIKey of [(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate?
The InChIKey is BAZWTLPQULACJN-HTSSDKKRSA-N. The full InChI is InChI=1S/C19H26O6/c1-8-9-22-18(21)23-14(5)13(4)10-16-17(11-15(20)12(2)3)25-19(6,7)24-16/h8,10,16-17H,1-2,5,9,11H2,3-4,6-7H3/b13-10+/t16-,17-/m0/s1.
What are the key properties of [(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate?
[(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate has a molecular weight of 350.41 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-[(4S,5S)-2,2-dimethyl-5-(3-methyl-2-oxobut-3-enyl)-1,3-dioxolan-4-yl]-3-methylbuta-1,3-dien-2-yl] prop-2-enyl carbonate is sourced from PubChem (CID 101457615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).