(4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one

C24H42O4 — CID 10692045

IUPAC(4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one
SMILESC=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@H]1COC1CCCCO1
InChIInChI=1S/C24H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-21(20(2)24(25)28-22)19-27-23-17-14-15-18-26-23/h21-23H,2-19H2,1H3/t21-,22+,23?/m0/s1
InChIKeyMMJIEUGEIVFHOT-ZVTBYLAHSA-N
MW394.60 g/mol
LogP6.33
Rot. Bonds15

About (4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one

(4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one (PubChem CID 10692045) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is (4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one
PubChem CID10692045
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name(4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one
SMILESC=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@H]1COC1CCCCO1
InChIInChI=1S/C24H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-21(20(2)24(25)28-22)19-27-23-17-14-15-18-26-23/h21-23H,2-19H2,1H3/t21-,22+,23?/m0/s1
InChIKeyMMJIEUGEIVFHOT-ZVTBYLAHSA-N
XLogP6.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one?
The IUPAC name of (4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one (CID 10692045) is (4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one.
What is the SMILES notation for (4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one?
The canonical SMILES for (4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one is C=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@H]1COC1CCCCO1.
What is the InChIKey of (4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one?
The InChIKey is MMJIEUGEIVFHOT-ZVTBYLAHSA-N. The full InChI is InChI=1S/C24H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-21(20(2)24(25)28-22)19-27-23-17-14-15-18-26-23/h21-23H,2-19H2,1H3/t21-,22+,23?/m0/s1.
What are the key properties of (4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one?
(4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one has a molecular weight of 394.60 g/mol, XLogP of 6.33, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-methylidene-4-(oxan-2-yloxymethyl)-5-tridecyloxolan-2-one is sourced from PubChem (CID 10692045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).