(E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal

C13H20O4 — CID 134897834

IUPAC(E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal
SMILESCO[C@@H](C[C@@H]1CC[C@@H](C)C(=O)O1)/C(C)=C/C=O
InChIInChI=1S/C13H20O4/c1-9(6-7-14)12(16-3)8-11-5-4-10(2)13(15)17-11/h6-7,10-12H,4-5,8H2,1-3H3/b9-6+/t10-,11+,12+/m1/s1
InChIKeyFCMCCZSBWHNLQE-SZDSIVBOSA-N
MW240.30 g/mol
LogP1.88
Rot. Bonds5

About (E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal

(E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal (PubChem CID 134897834) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal.

Molecular Properties

Compound Name(E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal
PubChem CID134897834
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal
SMILESCO[C@@H](C[C@@H]1CC[C@@H](C)C(=O)O1)/C(C)=C/C=O
InChIInChI=1S/C13H20O4/c1-9(6-7-14)12(16-3)8-11-5-4-10(2)13(15)17-11/h6-7,10-12H,4-5,8H2,1-3H3/b9-6+/t10-,11+,12+/m1/s1
InChIKeyFCMCCZSBWHNLQE-SZDSIVBOSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal with MolForge

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Launch Full Analysis

Related Compounds

Tricholactone
CID 146683654
(3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one
CID 162899911
[(3S,5E)-5-[(4aR,7E,11aS)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate
CID 162930128
(2R)-2-methyl-4-(5-methylhexyl)-2H-furan-5-one
CID 162984436
[(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate
CID 163191430
[(5E)-5-[(4aS,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate
CID 163191431
3-Isoheptyl-5-methyl-3-oxol-2-one
CID 101413886
(6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one
CID 14734012
Ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate
CID 15074780
(3R,6S)-6-[(2S,3E,5E)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one
CID 16037683
(3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one
CID 24795826
(3R,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one
CID 24795827

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal?
The IUPAC name of (E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal (CID 134897834) is (E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal.
What is the SMILES notation for (E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal?
The canonical SMILES for (E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal is CO[C@@H](C[C@@H]1CC[C@@H](C)C(=O)O1)/C(C)=C/C=O.
What is the InChIKey of (E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal?
The InChIKey is FCMCCZSBWHNLQE-SZDSIVBOSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(6-7-14)12(16-3)8-11-5-4-10(2)13(15)17-11/h6-7,10-12H,4-5,8H2,1-3H3/b9-6+/t10-,11+,12+/m1/s1.
What are the key properties of (E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal?
(E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal has a molecular weight of 240.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-methoxy-3-methyl-5-[(2S,5R)-5-methyl-6-oxooxan-2-yl]pent-2-enal is sourced from PubChem (CID 134897834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).