7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate

C12H18O4 — CID 11322103

IUPAC7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate
SMILESCC(=O)OCCCC#CCCC1OCCO1
InChIInChI=1S/C12H18O4/c1-11(13)14-8-6-4-2-3-5-7-12-15-9-10-16-12/h12H,4-10H2,1H3
InChIKeyGKYQWCOCZQWMRX-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.49
Rot. Bonds5

About 7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate

7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate (PubChem CID 11322103) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate.

Molecular Properties

Compound Name7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate
PubChem CID11322103
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate
SMILESCC(=O)OCCCC#CCCC1OCCO1
InChIInChI=1S/C12H18O4/c1-11(13)14-8-6-4-2-3-5-7-12-15-9-10-16-12/h12H,4-10H2,1H3
InChIKeyGKYQWCOCZQWMRX-UHFFFAOYSA-N
XLogP1.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-dioxan-2-yl)hexyl acetate
CID 13162578
12-chlorododec-7-ynyl acetate
CID 134994836
6-bromohex-5-ynyl acetate
CID 122444805
dodec-10-ynyl acetate
CID 13135130
5-(oxan-2-yl)pentyl acetate
CID 66871710
7-cyanohept-3-ynyl acetate
CID 102340058
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
11-acetyloxyundecyl acetate
CID 87784419
hex-3-ynyl acetate
CID 11622344
5-acetyloxypent-3-ynyl acetate
CID 58361952
pentadec-13-en-11-ynyl acetate
CID 154077168
dodec-10-en-8-ynyl acetate
CID 154077171

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate?
The IUPAC name of 7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate (CID 11322103) is 7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate.
What is the SMILES notation for 7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate?
The canonical SMILES for 7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate is CC(=O)OCCCC#CCCC1OCCO1.
What is the InChIKey of 7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate?
The InChIKey is GKYQWCOCZQWMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(13)14-8-6-4-2-3-5-7-12-15-9-10-16-12/h12H,4-10H2,1H3.
What are the key properties of 7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate?
7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate has a molecular weight of 226.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate is sourced from PubChem (CID 11322103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).