3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal

C18H32O4 — CID 139249756

IUPAC3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](CCOCCC=O)O2
InChIInChI=1S/C18H32O4/c1-14(2)17-6-5-15(3)13-18(17)21-12-8-16(22-18)7-11-20-10-4-9-19/h9,14-17H,4-8,10-13H2,1-3H3/t15-,16-,17+,18?/m1/s1
InChIKeyITZLCHVAILWRPV-HRBLRVMOSA-N
MW312.45 g/mol
LogP3.58
Rot. Bonds7

About 3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal

3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal (PubChem CID 139249756) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal.

Molecular Properties

Compound Name3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal
PubChem CID139249756
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](CCOCCC=O)O2
InChIInChI=1S/C18H32O4/c1-14(2)17-6-5-15(3)13-18(17)21-12-8-16(22-18)7-11-20-10-4-9-19/h9,14-17H,4-8,10-13H2,1-3H3/t15-,16-,17+,18?/m1/s1
InChIKeyITZLCHVAILWRPV-HRBLRVMOSA-N
XLogP3.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal?
The IUPAC name of 3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal (CID 139249756) is 3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal.
What is the SMILES notation for 3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal?
The canonical SMILES for 3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal is CC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](CCOCCC=O)O2.
What is the InChIKey of 3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal?
The InChIKey is ITZLCHVAILWRPV-HRBLRVMOSA-N. The full InChI is InChI=1S/C18H32O4/c1-14(2)17-6-5-15(3)13-18(17)21-12-8-16(22-18)7-11-20-10-4-9-19/h9,14-17H,4-8,10-13H2,1-3H3/t15-,16-,17+,18?/m1/s1.
What are the key properties of 3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal?
3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal has a molecular weight of 312.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]propanal is sourced from PubChem (CID 139249756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).