8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one

C18H26O3 — CID 71367524

IUPAC8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one
SMILESCCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(=O)CCOC
InChIInChI=1S/C18H26O3/c1-3-4-5-6-9-12-17-18(21-17)13-10-7-8-11-16(19)14-15-20-2/h17-18H,3-6,9,12-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyZBDTYWHJRWZCPN-ZWKOTPCHSA-N
MW290.40 g/mol
LogP3.12
Rot. Bonds10

About 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one

8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one (PubChem CID 71367524) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one.

Molecular Properties

Compound Name8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one
PubChem CID71367524
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one
SMILESCCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(=O)CCOC
InChIInChI=1S/C18H26O3/c1-3-4-5-6-9-12-17-18(21-17)13-10-7-8-11-16(19)14-15-20-2/h17-18H,3-6,9,12-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyZBDTYWHJRWZCPN-ZWKOTPCHSA-N
XLogP3.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one?
The IUPAC name of 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one (CID 71367524) is 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one.
What is the SMILES notation for 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one?
The canonical SMILES for 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one is CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(=O)CCOC.
What is the InChIKey of 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one?
The InChIKey is ZBDTYWHJRWZCPN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-4-5-6-9-12-17-18(21-17)13-10-7-8-11-16(19)14-15-20-2/h17-18H,3-6,9,12-15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one?
8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one has a molecular weight of 290.40 g/mol, XLogP of 3.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one is sourced from PubChem (CID 71367524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).