bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene)

C60H104O8 — CID 157262799

IUPACbis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene)
SMILESCCCOCC1[C@H]2CC/C=C\CC[C@@H]12.CCCOCC1[C@H]2CC/C=C\CC[C@@H]12.CCCOCCOCCOCC1[C@H]2CC/C=C\CC[C@@H]12.CCCOCCOCCOCC1[C@H]2CC/C=C\CC[C@@H]12
InChIInChI=1S/2C17H30O3.2C13H22O/c2*1-2-9-18-10-11-19-12-13-20-14-17-15-7-5-3-4-6-8-16(15)17;2*1-2-9-14-10-13-11-7-5-3-4-6-8-12(11)13/h2*3-4,15-17H,2,5-14H2,1H3;2*3-4,11-13H,2,5-10H2,1H3/b4*4-3-/t2*15-,16+,17?;2*11-,12+,13?
InChIKeyAXQRSXCXOUYAAI-IFWKCGDBSA-N
MW953.48 g/mol
LogP13.69
Rot. Bonds28

About bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene)

bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene) (PubChem CID 157262799) has the molecular formula C60H104O8 and a molecular weight of 953.48 g/mol. Its IUPAC name is bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene).

Molecular Properties

Compound Namebis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene)
PubChem CID157262799
Molecular FormulaC60H104O8
Molecular Weight953.48 g/mol
Exact Mass952.77
IUPAC Namebis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene)
SMILESCCCOCC1[C@H]2CC/C=C\CC[C@@H]12.CCCOCC1[C@H]2CC/C=C\CC[C@@H]12.CCCOCCOCCOCC1[C@H]2CC/C=C\CC[C@@H]12.CCCOCCOCCOCC1[C@H]2CC/C=C\CC[C@@H]12
InChIInChI=1S/2C17H30O3.2C13H22O/c2*1-2-9-18-10-11-19-12-13-20-14-17-15-7-5-3-4-6-8-16(15)17;2*1-2-9-14-10-13-11-7-5-3-4-6-8-12(11)13/h2*3-4,15-17H,2,5-14H2,1H3;2*3-4,11-13H,2,5-10H2,1H3/b4*4-3-/t2*15-,16+,17?;2*11-,12+,13?
InChIKeyAXQRSXCXOUYAAI-IFWKCGDBSA-N
XLogP13.69
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.48
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene)?
The IUPAC name of bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene) (CID 157262799) is bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene).
What is the SMILES notation for bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene)?
The canonical SMILES for bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene) is CCCOCC1[C@H]2CC/C=C\CC[C@@H]12.CCCOCC1[C@H]2CC/C=C\CC[C@@H]12.CCCOCCOCCOCC1[C@H]2CC/C=C\CC[C@@H]12.CCCOCCOCCOCC1[C@H]2CC/C=C\CC[C@@H]12.
What is the InChIKey of bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene)?
The InChIKey is AXQRSXCXOUYAAI-IFWKCGDBSA-N. The full InChI is InChI=1S/2C17H30O3.2C13H22O/c2*1-2-9-18-10-11-19-12-13-20-14-17-15-7-5-3-4-6-8-16(15)17;2*1-2-9-14-10-13-11-7-5-3-4-6-8-12(11)13/h2*3-4,15-17H,2,5-14H2,1H3;2*3-4,11-13H,2,5-10H2,1H3/b4*4-3-/t2*15-,16+,17?;2*11-,12+,13?.
What are the key properties of bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene)?
bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene) has a molecular weight of 953.48 g/mol, XLogP of 13.69, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1S,4E,8R)-9-[2-(2-propoxyethoxy)ethoxymethyl]bicyclo[6.1.0]non-4-ene);bis((1R,4E,8S)-9-(propoxymethyl)bicyclo[6.1.0]non-4-ene) is sourced from PubChem (CID 157262799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).