(3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one

C13H22O4 — CID 10514305

IUPAC(3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C13H22O4/c1-4-5-6-7-8-11-12(16-9-15-3)10(2)17-13(11)14/h8,10,12H,4-7,9H2,1-3H3/b11-8+/t10-,12-/m0/s1
InChIKeySQMSGJFKCGDHKP-MEPBBVLVSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds7

About (3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one

(3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one (PubChem CID 10514305) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
PubChem CID10514305
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C13H22O4/c1-4-5-6-7-8-11-12(16-9-15-3)10(2)17-13(11)14/h8,10,12H,4-7,9H2,1-3H3/b11-8+/t10-,12-/m0/s1
InChIKeySQMSGJFKCGDHKP-MEPBBVLVSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Litseakolide E
CID 5316343
Litseakolide D
CID 10446606
Litseakolide F
CID 10107956
Litseakolide G
CID 10424025
(3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 46834842
(3Z,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 46834843
3-Decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 75216090
[(2S,3S,4E)-2-methyl-5-oxo-4-tetradecylideneoxolan-3-yl] 3-methylbutanoate
CID 145966245
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
CID 10494450
methyl (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 101778683
[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
CID 134860891

Frequently Asked Questions

What is the IUPAC name of (3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The IUPAC name of (3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one (CID 10514305) is (3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The canonical SMILES for (3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one is CCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC.
What is the InChIKey of (3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The InChIKey is SQMSGJFKCGDHKP-MEPBBVLVSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-6-7-8-11-12(16-9-15-3)10(2)17-13(11)14/h8,10,12H,4-7,9H2,1-3H3/b11-8+/t10-,12-/m0/s1.
What are the key properties of (3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
(3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one has a molecular weight of 242.31 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one is sourced from PubChem (CID 10514305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).