3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal

C19H30O3 — CID 139309832

IUPAC3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
SMILESC=C1CC(CCC=O)OC1CC[C@H]1CC(C)C(=C)C(CC)O1
InChIInChI=1S/C19H30O3/c1-5-18-15(4)13(2)11-17(21-18)8-9-19-14(3)12-16(22-19)7-6-10-20/h10,13,16-19H,3-9,11-12H2,1-2H3/t13?,16?,17-,18?,19?/m0/s1
InChIKeyQXQPEQWNRPNVDY-SMAXDYQISA-N
MW306.45 g/mol
LogP4.22
Rot. Bonds7

About 3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal

3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal (PubChem CID 139309832) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
PubChem CID139309832
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
SMILESC=C1CC(CCC=O)OC1CC[C@H]1CC(C)C(=C)C(CC)O1
InChIInChI=1S/C19H30O3/c1-5-18-15(4)13(2)11-17(21-18)8-9-19-14(3)12-16(22-19)7-6-10-20/h10,13,16-19H,3-9,11-12H2,1-2H3/t13?,16?,17-,18?,19?/m0/s1
InChIKeyQXQPEQWNRPNVDY-SMAXDYQISA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?
The IUPAC name of 3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal (CID 139309832) is 3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal.
What is the SMILES notation for 3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?
The canonical SMILES for 3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal is C=C1CC(CCC=O)OC1CC[C@H]1CC(C)C(=C)C(CC)O1.
What is the InChIKey of 3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?
The InChIKey is QXQPEQWNRPNVDY-SMAXDYQISA-N. The full InChI is InChI=1S/C19H30O3/c1-5-18-15(4)13(2)11-17(21-18)8-9-19-14(3)12-16(22-19)7-6-10-20/h10,13,16-19H,3-9,11-12H2,1-2H3/t13?,16?,17-,18?,19?/m0/s1.
What are the key properties of 3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?
3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal has a molecular weight of 306.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[(2S)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal is sourced from PubChem (CID 139309832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).