(E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one

C18H26O5 — CID 14412625

IUPAC(E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
SMILESC=C/C=C/[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1/C=C/C(C)=O
InChIInChI=1S/C18H26O5/c1-7-8-9-13-15(22-17(3,4)20-13)16-14(11-10-12(2)19)21-18(5,6)23-16/h7-11,13-16H,1H2,2-6H3/b9-8+,11-10+/t13-,14+,15+,16+/m0/s1
InChIKeySWFRTLXECCGMPD-CPNCACTGSA-N
MW322.40 g/mol
LogP2.91
Rot. Bonds5

About (E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one

(E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one (PubChem CID 14412625) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
PubChem CID14412625
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
SMILESC=C/C=C/[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1/C=C/C(C)=O
InChIInChI=1S/C18H26O5/c1-7-8-9-13-15(22-17(3,4)20-13)16-14(11-10-12(2)19)21-18(5,6)23-16/h7-11,13-16H,1H2,2-6H3/b9-8+,11-10+/t13-,14+,15+,16+/m0/s1
InChIKeySWFRTLXECCGMPD-CPNCACTGSA-N
XLogP2.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one (CID 14412625) is (E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one is C=C/C=C/[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1/C=C/C(C)=O.
What is the InChIKey of (E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one?
The InChIKey is SWFRTLXECCGMPD-CPNCACTGSA-N. The full InChI is InChI=1S/C18H26O5/c1-7-8-9-13-15(22-17(3,4)20-13)16-14(11-10-12(2)19)21-18(5,6)23-16/h7-11,13-16H,1H2,2-6H3/b9-8+,11-10+/t13-,14+,15+,16+/m0/s1.
What are the key properties of (E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one?
(E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one has a molecular weight of 322.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one is sourced from PubChem (CID 14412625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).