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

C19H34O3 — CID 10781286

IUPAC(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one
SMILESC=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@H]1CO
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-17(15-20)16(2)19(21)22-18/h17-18,20H,2-15H2,1H3/t17-,18+/m0/s1
InChIKeyLKPDAZSYZNCXIR-ZWKOTPCHSA-N
MW310.48 g/mol
LogP4.78
Rot. Bonds13

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

(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one (PubChem CID 10781286) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one
PubChem CID10781286
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one
SMILESC=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@H]1CO
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-17(15-20)16(2)19(21)22-18/h17-18,20H,2-15H2,1H3/t17-,18+/m0/s1
InChIKeyLKPDAZSYZNCXIR-ZWKOTPCHSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455
(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10954857
(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one
CID 122606318
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(2S,3R)-2-butyl-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 11229378
(4S,5S)-4-hex-5-enyl-3-methylidene-5-non-8-enyloxolan-2-one
CID 15866742
(4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one
CID 101191974
3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one
CID 10708054
butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate
CID 10871538
(2R)-2-hexyl-4-methylidene-5-oxo-N-prop-2-enyloxolane-3-carboxamide
CID 89207420
(4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one
CID 15866738
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one?
The IUPAC name of (4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one (CID 10781286) is (4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one.
What is the SMILES notation for (4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one?
The canonical SMILES for (4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one is C=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@H]1CO.
What is the InChIKey of (4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one?
The InChIKey is LKPDAZSYZNCXIR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-17(15-20)16(2)19(21)22-18/h17-18,20H,2-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of (4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one?
(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one has a molecular weight of 310.48 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one is sourced from PubChem (CID 10781286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).