methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate

C18H26O5 — CID 46887315

IUPACmethyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate
SMILESCOC(=O)C#CC(C[C@@H](C)CCC=C(C)C)O/C=C/C(=O)OC
InChIInChI=1S/C18H26O5/c1-14(2)7-6-8-15(3)13-16(9-10-17(19)21-4)23-12-11-18(20)22-5/h7,11-12,15-16H,6,8,13H2,1-5H3/b12-11+/t15-,16?/m0/s1
InChIKeyGVTDFVUSRCCIDC-XCSCUOHVSA-N
MW322.40 g/mol
LogP3.01
Rot. Bonds8

About methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate

methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate (PubChem CID 46887315) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate.

Molecular Properties

Compound Namemethyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate
PubChem CID46887315
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate
SMILESCOC(=O)C#CC(C[C@@H](C)CCC=C(C)C)O/C=C/C(=O)OC
InChIInChI=1S/C18H26O5/c1-14(2)7-6-8-15(3)13-16(9-10-17(19)21-4)23-12-11-18(20)22-5/h7,11-12,15-16H,6,8,13H2,1-5H3/b12-11+/t15-,16?/m0/s1
InChIKeyGVTDFVUSRCCIDC-XCSCUOHVSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4,8-dimethylnon-7-en-2-ynoate
CID 121008774
methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723
methyl (4S)-4-hydroxy-6-methylhept-2-ynoate
CID 101477375
bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate
CID 134992148
methyl 10-amino-5,9-dimethyldeca-2,8-dienoate
CID 54405734
N,2,6-trimethylhept-5-en-1-amine
CID 146817482
4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid
CID 10655710
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
2-hydroxy-4,8-dimethylnon-7-enenitrile
CID 59050259
5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid
CID 10705442
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
methyl (7R)-7,11-dimethyl-3-oxododec-10-enoate
CID 24853912

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate?
The IUPAC name of methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate (CID 46887315) is methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate.
What is the SMILES notation for methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate?
The canonical SMILES for methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate is COC(=O)C#CC(C[C@@H](C)CCC=C(C)C)O/C=C/C(=O)OC.
What is the InChIKey of methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate?
The InChIKey is GVTDFVUSRCCIDC-XCSCUOHVSA-N. The full InChI is InChI=1S/C18H26O5/c1-14(2)7-6-8-15(3)13-16(9-10-17(19)21-4)23-12-11-18(20)22-5/h7,11-12,15-16H,6,8,13H2,1-5H3/b12-11+/t15-,16?/m0/s1.
What are the key properties of methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate?
methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate has a molecular weight of 322.40 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate is sourced from PubChem (CID 46887315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).