(Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal

C18H28O4 — CID 162910919

IUPAC(Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal
SMILESC[C@H]1OC(=O)C(=CCCCCCCCCC/C=C\C=O)[C@@H]1O
InChIInChI=1S/C18H28O4/c1-15-17(20)16(18(21)22-15)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h10,12-15,17,20H,2-9,11H2,1H3/b12-10-,16-13?/t15-,17-/m1/s1
InChIKeyAZUPKVUOQZNWFX-YMBZEBNRSA-N
MW308.42 g/mol
LogP3.48
Rot. Bonds11

About (Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal

(Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal (PubChem CID 162910919) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal.

Molecular Properties

Compound Name(Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal
PubChem CID162910919
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal
SMILESC[C@H]1OC(=O)C(=CCCCCCCCCC/C=C\C=O)[C@@H]1O
InChIInChI=1S/C18H28O4/c1-15-17(20)16(18(21)22-15)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h10,12-15,17,20H,2-9,11H2,1H3/b12-10-,16-13?/t15-,17-/m1/s1
InChIKeyAZUPKVUOQZNWFX-YMBZEBNRSA-N
XLogP3.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one
CID 162941518
(3E,4S,5S)-4-hydroxy-5-methyl-3-undec-10-enylideneoxolan-2-one
CID 10084290
(3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one
CID 163002911
(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one
CID 71528693
(2E,13Z,24E)-hexacosa-2,13,24-trienedial
CID 24786697
(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 163018544
(3Z)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 167996124
(3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one
CID 163029001
(3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one
CID 156755185
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
CID 101097673
(E)-non-2-enal
CID 5283335

Frequently Asked Questions

What is the IUPAC name of (Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal?
The IUPAC name of (Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal (CID 162910919) is (Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal.
What is the SMILES notation for (Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal?
The canonical SMILES for (Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal is C[C@H]1OC(=O)C(=CCCCCCCCCC/C=C\C=O)[C@@H]1O.
What is the InChIKey of (Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal?
The InChIKey is AZUPKVUOQZNWFX-YMBZEBNRSA-N. The full InChI is InChI=1S/C18H28O4/c1-15-17(20)16(18(21)22-15)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h10,12-15,17,20H,2-9,11H2,1H3/b12-10-,16-13?/t15-,17-/m1/s1.
What are the key properties of (Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal?
(Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal has a molecular weight of 308.42 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal is sourced from PubChem (CID 162910919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).