1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one

C18H26O3 — CID 11572858

IUPAC1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one
SMILESC=CC(C=C)=C[C@@H]1OC(CC)(CC)O[C@@H]1C(=O)C(=C)CC
InChIInChI=1S/C18H26O3/c1-7-13(6)16(19)17-15(12-14(8-2)9-3)20-18(10-4,11-5)21-17/h8-9,12,15,17H,2-3,6-7,10-11H2,1,4-5H3/t15-,17-/m0/s1
InChIKeyPAZMARWBJJVDIC-RDJZCZTQSA-N
MW290.40 g/mol
LogP4.12
Rot. Bonds8

About 1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one

1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one (PubChem CID 11572858) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one
PubChem CID11572858
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one
SMILESC=CC(C=C)=C[C@@H]1OC(CC)(CC)O[C@@H]1C(=O)C(=C)CC
InChIInChI=1S/C18H26O3/c1-7-13(6)16(19)17-15(12-14(8-2)9-3)20-18(10-4,11-5)21-17/h8-9,12,15,17H,2-3,6-7,10-11H2,1,4-5H3/t15-,17-/m0/s1
InChIKeyPAZMARWBJJVDIC-RDJZCZTQSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one?
The IUPAC name of 1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one (CID 11572858) is 1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one.
What is the SMILES notation for 1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one?
The canonical SMILES for 1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one is C=CC(C=C)=C[C@@H]1OC(CC)(CC)O[C@@H]1C(=O)C(=C)CC.
What is the InChIKey of 1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one?
The InChIKey is PAZMARWBJJVDIC-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H26O3/c1-7-13(6)16(19)17-15(12-14(8-2)9-3)20-18(10-4,11-5)21-17/h8-9,12,15,17H,2-3,6-7,10-11H2,1,4-5H3/t15-,17-/m0/s1.
What are the key properties of 1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one?
1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one has a molecular weight of 290.40 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one is sourced from PubChem (CID 11572858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).