methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate

C18H26O6 — CID 54425324

IUPACmethyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate
SMILESCCCCC#CC(=O)[C@H]1OC(=O)O[C@H]1CCCCCCC(=O)OC
InChIInChI=1S/C18H26O6/c1-3-4-5-8-11-14(19)17-15(23-18(21)24-17)12-9-6-7-10-13-16(20)22-2/h15,17H,3-7,9-10,12-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyWDRIHZKHLNFORV-DOTOQJQBSA-N
MW338.40 g/mol
LogP3.17
Rot. Bonds10

About methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate

methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate (PubChem CID 54425324) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate
PubChem CID54425324
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namemethyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate
SMILESCCCCC#CC(=O)[C@H]1OC(=O)O[C@H]1CCCCCCC(=O)OC
InChIInChI=1S/C18H26O6/c1-3-4-5-8-11-14(19)17-15(23-18(21)24-17)12-9-6-7-10-13-16(20)22-2/h15,17H,3-7,9-10,12-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyWDRIHZKHLNFORV-DOTOQJQBSA-N
XLogP3.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-tetradeca-6,8,10-triynyl-1,4-dioxan-2-one
CID 49863264
ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate
CID 11794315
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate
CID 135022837
1-[(4S,5R)-5-butyl-2-methoxy-1,3-dioxolan-4-yl]ethanone
CID 135036879
1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one
CID 11602827
1-[(4R,5R)-5-decanoyl-2,2-dimethyl-1,3-dioxolan-4-yl]decan-1-one
CID 15384969
7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoic acid
CID 18638697
5,6-Dimethoxy-5,6-dimethyl-3-pentadeca-8,10-diynyl-1,4-dioxan-2-one
CID 42604982
Ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate
CID 54338329
2,5-Di(pentadecyl)-1,3-dioxolane-2,4-dicarboxylate
CID 57548228
(2-Butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate
CID 58004870
(+/-)-6-(2,2-Dimethyl-5-oxo-[1,3]dioxolan-4-yl)hexanoic acid methyl ester
CID 59316151

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate?
The IUPAC name of methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate (CID 54425324) is methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate.
What is the SMILES notation for methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate?
The canonical SMILES for methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate is CCCCC#CC(=O)[C@H]1OC(=O)O[C@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate?
The InChIKey is WDRIHZKHLNFORV-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H26O6/c1-3-4-5-8-11-14(19)17-15(23-18(21)24-17)12-9-6-7-10-13-16(20)22-2/h15,17H,3-7,9-10,12-13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate?
methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate has a molecular weight of 338.40 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4S,5S)-5-hept-2-ynoyl-2-oxo-1,3-dioxolan-4-yl]heptanoate is sourced from PubChem (CID 54425324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).