(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one

C12H20O4 — CID 10537322

IUPAC(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one
SMILESCCCCC/C=C1/CC(CO)(CO)OC1=O
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-10-7-12(8-13,9-14)16-11(10)15/h6,13-14H,2-5,7-9H2,1H3/b10-6-
InChIKeyHOFQMLOAFHHNPR-POHAHGRESA-N
MW228.29 g/mol
LogP1.16
Rot. Bonds6

About (3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one

(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one (PubChem CID 10537322) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one
PubChem CID10537322
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one
SMILESCCCCC/C=C1/CC(CO)(CO)OC1=O
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-10-7-12(8-13,9-14)16-11(10)15/h6,13-14H,2-5,7-9H2,1H3/b10-6-
InChIKeyHOFQMLOAFHHNPR-POHAHGRESA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
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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Related Compounds

[(4E)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 5470621
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate
CID 44562097
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate
CID 11646765
[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 25053332
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 118725644
[(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 46231270
(3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one
CID 10718802
[(2R,4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 10792237
[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 23256319
methyl 3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
CID 67615220
methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
CID 5470635
[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate
CID 11795064

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one (CID 10537322) is (3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one is CCCCC/C=C1/CC(CO)(CO)OC1=O.
What is the InChIKey of (3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one?
The InChIKey is HOFQMLOAFHHNPR-POHAHGRESA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-4-5-6-10-7-12(8-13,9-14)16-11(10)15/h6,13-14H,2-5,7-9H2,1H3/b10-6-.
What are the key properties of (3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one?
(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 10537322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).