5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one

C17H26O5 — CID 10902977

IUPAC5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one
SMILESC=C1CC(C(C)(C)/C=C/C=C/COCOCCOC)OC1=O
InChIInChI=1S/C17H26O5/c1-14-12-15(22-16(14)18)17(2,3)8-6-5-7-9-20-13-21-11-10-19-4/h5-8,15H,1,9-13H2,2-4H3/b7-5+,8-6+
InChIKeyLNCRPBUWTJGFCV-KQQUZDAGSA-N
MW310.39 g/mol
LogP2.63
Rot. Bonds10

About 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one

5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one (PubChem CID 10902977) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one
PubChem CID10902977
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one
SMILESC=C1CC(C(C)(C)/C=C/C=C/COCOCCOC)OC1=O
InChIInChI=1S/C17H26O5/c1-14-12-15(22-16(14)18)17(2,3)8-6-5-7-9-20-13-21-11-10-19-4/h5-8,15H,1,9-13H2,2-4H3/b7-5+,8-6+
InChIKeyLNCRPBUWTJGFCV-KQQUZDAGSA-N
XLogP2.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one?
The IUPAC name of 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one (CID 10902977) is 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one?
The canonical SMILES for 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one is C=C1CC(C(C)(C)/C=C/C=C/COCOCCOC)OC1=O.
What is the InChIKey of 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one?
The InChIKey is LNCRPBUWTJGFCV-KQQUZDAGSA-N. The full InChI is InChI=1S/C17H26O5/c1-14-12-15(22-16(14)18)17(2,3)8-6-5-7-9-20-13-21-11-10-19-4/h5-8,15H,1,9-13H2,2-4H3/b7-5+,8-6+.
What are the key properties of 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one?
5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one has a molecular weight of 310.39 g/mol, XLogP of 2.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2-methylhepta-3,5-dien-2-yl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 10902977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).