2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal

C18H32O2 — CID 134571786

IUPAC2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal
SMILESC=C1CO[C@@H](CCC(C=O)(CC)CCCCC)C[C@H]1C
InChIInChI=1S/C18H32O2/c1-5-7-8-10-18(6-2,14-19)11-9-17-12-15(3)16(4)13-20-17/h14-15,17H,4-13H2,1-3H3/t15-,17+,18?/m1/s1
InChIKeyPKCZTOKGFCWSDO-OEQNEYKNSA-N
MW280.45 g/mol
LogP4.92
Rot. Bonds9

About 2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal

2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal (PubChem CID 134571786) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal.

Molecular Properties

Compound Name2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal
PubChem CID134571786
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal
SMILESC=C1CO[C@@H](CCC(C=O)(CC)CCCCC)C[C@H]1C
InChIInChI=1S/C18H32O2/c1-5-7-8-10-18(6-2,14-19)11-9-17-12-15(3)16(4)13-20-17/h14-15,17H,4-13H2,1-3H3/t15-,17+,18?/m1/s1
InChIKeyPKCZTOKGFCWSDO-OEQNEYKNSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal?
The IUPAC name of 2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal (CID 134571786) is 2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal.
What is the SMILES notation for 2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal?
The canonical SMILES for 2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal is C=C1CO[C@@H](CCC(C=O)(CC)CCCCC)C[C@H]1C.
What is the InChIKey of 2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal?
The InChIKey is PKCZTOKGFCWSDO-OEQNEYKNSA-N. The full InChI is InChI=1S/C18H32O2/c1-5-7-8-10-18(6-2,14-19)11-9-17-12-15(3)16(4)13-20-17/h14-15,17H,4-13H2,1-3H3/t15-,17+,18?/m1/s1.
What are the key properties of 2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal?
2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal has a molecular weight of 280.45 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]heptanal is sourced from PubChem (CID 134571786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).