ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate

C19H32O4 — CID 24807006

IUPACethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate
SMILESCCCC/C=C/[C@@H](CC(=O)OCC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C19H32O4/c1-3-5-6-8-11-16(14-18(20)21-4-2)17-15-22-19(23-17)12-9-7-10-13-19/h8,11,16-17H,3-7,9-10,12-15H2,1-2H3/b11-8+/t16-,17+/m0/s1
InChIKeyAKOWXGQITDUSAN-VESHTZQJSA-N
MW324.46 g/mol
LogP4.38
Rot. Bonds8

About ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate

ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate (PubChem CID 24807006) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate.

Molecular Properties

Compound Nameethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate
PubChem CID24807006
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Nameethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate
SMILESCCCC/C=C/[C@@H](CC(=O)OCC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C19H32O4/c1-3-5-6-8-11-16(14-18(20)21-4-2)17-15-22-19(23-17)12-9-7-10-13-19/h8,11,16-17H,3-7,9-10,12-15H2,1-2H3/b11-8+/t16-,17+/m0/s1
InChIKeyAKOWXGQITDUSAN-VESHTZQJSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate
CID 101403885
[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate
CID 11155967
(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]pentan-1-ol
CID 10353745
(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]heptan-1-ol
CID 100962399
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-en-1-ol
CID 100917328
ethyl 3-sulfanyldec-4-enoate
CID 54509011
methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
CID 71732531
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
CID 139247490
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691682
ethyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(prop-2-enyl)amino]acetate
CID 115539059

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate?
The IUPAC name of ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate (CID 24807006) is ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate.
What is the SMILES notation for ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate?
The canonical SMILES for ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate is CCCC/C=C/[C@@H](CC(=O)OCC)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate?
The InChIKey is AKOWXGQITDUSAN-VESHTZQJSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-5-6-8-11-16(14-18(20)21-4-2)17-15-22-19(23-17)12-9-7-10-13-19/h8,11,16-17H,3-7,9-10,12-15H2,1-2H3/b11-8+/t16-,17+/m0/s1.
What are the key properties of ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate?
ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate has a molecular weight of 324.46 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate is sourced from PubChem (CID 24807006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).