(4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one

C23H40O4 — CID 11337997

IUPAC(4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one
SMILESC=C[C@H]1CC(=O)O[C@H]1CCCCCCCCCCCCCC1(C)OCCO1
InChIInChI=1S/C23H40O4/c1-3-20-19-22(24)27-21(20)15-13-11-9-7-5-4-6-8-10-12-14-16-23(2)25-17-18-26-23/h3,20-21H,1,4-19H2,2H3/t20-,21-/m0/s1
InChIKeyHCYBTGROALBQNL-SFTDATJTSA-N
MW380.57 g/mol
LogP5.94
Rot. Bonds15

About (4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one

(4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one (PubChem CID 11337997) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one
PubChem CID11337997
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one
SMILESC=C[C@H]1CC(=O)O[C@H]1CCCCCCCCCCCCCC1(C)OCCO1
InChIInChI=1S/C23H40O4/c1-3-20-19-22(24)27-21(20)15-13-11-9-7-5-4-6-8-10-12-14-16-23(2)25-17-18-26-23/h3,20-21H,1,4-19H2,2H3/t20-,21-/m0/s1
InChIKeyHCYBTGROALBQNL-SFTDATJTSA-N
XLogP5.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-ethenyl-5-tridecyloxolan-2-one
CID 53355543
(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794
3-[3-(2-Methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one
CID 11064133
methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate
CID 10859501
(4R,5S)-4-ethenyl-5-tridecyloxolan-2-one
CID 10990078
ethyl (5R,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10567107
ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10828926
[(2S)-2-methyl-4-non-8-enyl-5-oxooxolan-3-yl] acetate
CID 10945925
(3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one
CID 11055956
(4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one
CID 11382183
(4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one
CID 11019794
3-Pentyl-5-prop-2-enyloxolan-2-one
CID 69612838

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one?
The IUPAC name of (4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one (CID 11337997) is (4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one.
What is the SMILES notation for (4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one?
The canonical SMILES for (4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one is C=C[C@H]1CC(=O)O[C@H]1CCCCCCCCCCCCCC1(C)OCCO1.
What is the InChIKey of (4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one?
The InChIKey is HCYBTGROALBQNL-SFTDATJTSA-N. The full InChI is InChI=1S/C23H40O4/c1-3-20-19-22(24)27-21(20)15-13-11-9-7-5-4-6-8-10-12-14-16-23(2)25-17-18-26-23/h3,20-21H,1,4-19H2,2H3/t20-,21-/m0/s1.
What are the key properties of (4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one?
(4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one has a molecular weight of 380.57 g/mol, XLogP of 5.94, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-ethenyl-5-[13-(2-methyl-1,3-dioxolan-2-yl)tridecyl]oxolan-2-one is sourced from PubChem (CID 11337997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).