5-hexyl-3-(hydroxymethylidene)oxolan-2-one

C11H18O3 — CID 71385518

IUPAC5-hexyl-3-(hydroxymethylidene)oxolan-2-one
SMILESCCCCCCC1CC(=CO)C(=O)O1
InChIInChI=1S/C11H18O3/c1-2-3-4-5-6-10-7-9(8-12)11(13)14-10/h8,10,12H,2-7H2,1H3
InChIKeySLKWMZVKKZTPSI-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.71
Rot. Bonds5

About 5-hexyl-3-(hydroxymethylidene)oxolan-2-one

5-hexyl-3-(hydroxymethylidene)oxolan-2-one (PubChem CID 71385518) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 5-hexyl-3-(hydroxymethylidene)oxolan-2-one.

Molecular Properties

Compound Name5-hexyl-3-(hydroxymethylidene)oxolan-2-one
PubChem CID71385518
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name5-hexyl-3-(hydroxymethylidene)oxolan-2-one
SMILESCCCCCCC1CC(=CO)C(=O)O1
InChIInChI=1S/C11H18O3/c1-2-3-4-5-6-10-7-9(8-12)11(13)14-10/h8,10,12H,2-7H2,1H3
InChIKeySLKWMZVKKZTPSI-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one
CID 45083163
(3Z)-5-ethyl-3-(hydroxymethylidene)oxolan-2-one
CID 121227205
4-dodecyloxetan-2-one
CID 90110174
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
3-methylidene-5-pentyloxolan-2-one
CID 10583238
(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one
CID 98152673
(3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one
CID 10993745
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
6-undecyloxane-2,3-dione
CID 90743171
(3S,7R,10S,14R)-7-heptyl-3,10-bis(hydroxymethyl)-14-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
CID 163049568
7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione
CID 175313276

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-3-(hydroxymethylidene)oxolan-2-one?
The IUPAC name of 5-hexyl-3-(hydroxymethylidene)oxolan-2-one (CID 71385518) is 5-hexyl-3-(hydroxymethylidene)oxolan-2-one.
What is the SMILES notation for 5-hexyl-3-(hydroxymethylidene)oxolan-2-one?
The canonical SMILES for 5-hexyl-3-(hydroxymethylidene)oxolan-2-one is CCCCCCC1CC(=CO)C(=O)O1.
What is the InChIKey of 5-hexyl-3-(hydroxymethylidene)oxolan-2-one?
The InChIKey is SLKWMZVKKZTPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-3-4-5-6-10-7-9(8-12)11(13)14-10/h8,10,12H,2-7H2,1H3.
What are the key properties of 5-hexyl-3-(hydroxymethylidene)oxolan-2-one?
5-hexyl-3-(hydroxymethylidene)oxolan-2-one has a molecular weight of 198.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3-(hydroxymethylidene)oxolan-2-one is sourced from PubChem (CID 71385518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).