(2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal

C13H22O2 — CID 11160135

IUPAC(2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal
SMILESC=CC[C@H]1CCC[C@@H](CCC(C)C=O)O1
InChIInChI=1S/C13H22O2/c1-3-5-12-6-4-7-13(15-12)9-8-11(2)10-14/h3,10-13H,1,4-9H2,2H3/t11?,12-,13-/m0/s1
InChIKeyRSWVNWGQFMEGNL-SPOOISQMSA-N
MW210.32 g/mol
LogP3.12
Rot. Bonds6

About (2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal

(2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal (PubChem CID 11160135) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal
PubChem CID11160135
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal
SMILESC=CC[C@H]1CCC[C@@H](CCC(C)C=O)O1
InChIInChI=1S/C13H22O2/c1-3-5-12-6-4-7-13(15-12)9-8-11(2)10-14/h3,10-13H,1,4-9H2,2H3/t11?,12-,13-/m0/s1
InChIKeyRSWVNWGQFMEGNL-SPOOISQMSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone
CID 101377745
1-(4-Methoxy-cyclohexyl)-hex-5-en-1-one
CID 129864092
1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone
CID 135067487
2-[(2S,4S,6R)-4-methoxy-6-prop-2-enyloxan-2-yl]acetaldehyde
CID 145945204
(3R,5R)-6-(but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 154731534
6-Pentyl-3-prop-2-enyloxan-2-one
CID 23093365
3,4,6-Tris(prop-2-enyl)oxan-2-one
CID 68480596
2-(6-Pentyloxan-3-yl)prop-2-enal
CID 134456986
2-Methyl-5-propan-2-yloxynon-8-enal
CID 139996371
(5R)-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 142114740
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane
CID 142114771

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal?
The IUPAC name of (2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal (CID 11160135) is (2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal.
What is the SMILES notation for (2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal?
The canonical SMILES for (2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal is C=CC[C@H]1CCC[C@@H](CCC(C)C=O)O1.
What is the InChIKey of (2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal?
The InChIKey is RSWVNWGQFMEGNL-SPOOISQMSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-12-6-4-7-13(15-12)9-8-11(2)10-14/h3,10-13H,1,4-9H2,2H3/t11?,12-,13-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal?
(2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal has a molecular weight of 210.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal is sourced from PubChem (CID 11160135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).