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

C23H42O4 — CID 10809946

IUPAC(3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-19-25-3)20(2)27-23(21)24/h18,20,22H,4-17,19H2,1-3H3/b21-18+/t20-,22-/m0/s1
InChIKeyZNGIXRTZJBEILB-JQZGAWOZSA-N
MW382.59 g/mol
LogP6.33
Rot. Bonds17

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

(3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one (PubChem CID 10809946) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is (3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
PubChem CID10809946
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name(3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-19-25-3)20(2)27-23(21)24/h18,20,22H,4-17,19H2,1-3H3/b21-18+/t20-,22-/m0/s1
InChIKeyZNGIXRTZJBEILB-JQZGAWOZSA-N
XLogP6.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Marliolide
CID 12311312
Subamolide A
CID 16104909
(3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 11301366
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 11681139
(3E,4R,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 12311310
(3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one
CID 11089057
Subamolide B
CID 16104907
(3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one
CID 142746546
Litseakolide E
CID 5316343
Litseakolide L
CID 46834844
Litseakolide D
CID 10446606
(2R,3aR,6Z,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 6482484

Frequently Asked Questions

What is the IUPAC name of (3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The IUPAC name of (3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one (CID 10809946) is (3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The canonical SMILES for (3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one is CCCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC.
What is the InChIKey of (3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The InChIKey is ZNGIXRTZJBEILB-JQZGAWOZSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-19-25-3)20(2)27-23(21)24/h18,20,22H,4-17,19H2,1-3H3/b21-18+/t20-,22-/m0/s1.
What are the key properties of (3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
(3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one has a molecular weight of 382.59 g/mol, XLogP of 6.33, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one is sourced from PubChem (CID 10809946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).