3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal

C13H22O2 — CID 142619424

IUPAC3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal
SMILESC=C1C(C)CC(CCC=O)OC1C(C)C
InChIInChI=1S/C13H22O2/c1-9(2)13-11(4)10(3)8-12(15-13)6-5-7-14/h7,9-10,12-13H,4-6,8H2,1-3H3
InChIKeyWLGAUKVSYVOFNB-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.97
Rot. Bonds4

About 3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal

3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal (PubChem CID 142619424) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal.

Molecular Properties

Compound Name3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal
PubChem CID142619424
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal
SMILESC=C1C(C)CC(CCC=O)OC1C(C)C
InChIInChI=1S/C13H22O2/c1-9(2)13-11(4)10(3)8-12(15-13)6-5-7-14/h7,9-10,12-13H,4-6,8H2,1-3H3
InChIKeyWLGAUKVSYVOFNB-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.97
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

2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde
CID 57559040
3-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal
CID 89180522
1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one
CID 121426836
3-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]propanal
CID 122546522
7-Methoxy-5-methyl-6-methylideneoctan-2-one
CID 123449791
3-[(4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]propanal
CID 129136937
3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal
CID 129136938
2-(6-Pentyloxan-3-yl)prop-2-enal
CID 134456986
2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal
CID 134571786
3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal
CID 139309659
3-(6-Tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal
CID 139309670
3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
CID 139309832

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal?
The IUPAC name of 3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal (CID 142619424) is 3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal.
What is the SMILES notation for 3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal?
The canonical SMILES for 3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal is C=C1C(C)CC(CCC=O)OC1C(C)C.
What is the InChIKey of 3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal?
The InChIKey is WLGAUKVSYVOFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(2)13-11(4)10(3)8-12(15-13)6-5-7-14/h7,9-10,12-13H,4-6,8H2,1-3H3.
What are the key properties of 3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal?
3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal has a molecular weight of 210.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-methylidene-6-propan-2-yloxan-2-yl)propanal is sourced from PubChem (CID 142619424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).