2-ethynyl-2-hept-6-enyl-1,3-dioxolane

C12H18O2 — CID 11679982

IUPAC2-ethynyl-2-hept-6-enyl-1,3-dioxolane
SMILESC#CC1(CCCCCC=C)OCCO1
InChIInChI=1S/C12H18O2/c1-3-5-6-7-8-9-12(4-2)13-10-11-14-12/h2-3H,1,5-11H2
InChIKeyRVXGKRUBTSIUAO-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.50
Rot. Bonds6

About 2-ethynyl-2-hept-6-enyl-1,3-dioxolane

2-ethynyl-2-hept-6-enyl-1,3-dioxolane (PubChem CID 11679982) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-ethynyl-2-hept-6-enyl-1,3-dioxolane.

Molecular Properties

Compound Name2-ethynyl-2-hept-6-enyl-1,3-dioxolane
PubChem CID11679982
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-ethynyl-2-hept-6-enyl-1,3-dioxolane
SMILESC#CC1(CCCCCC=C)OCCO1
InChIInChI=1S/C12H18O2/c1-3-5-6-7-8-9-12(4-2)13-10-11-14-12/h2-3H,1,5-11H2
InChIKeyRVXGKRUBTSIUAO-UHFFFAOYSA-N
XLogP2.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-dec-9-enyl-2-methyloxetane
CID 102038104
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
deca-1,9-diene;deca-1,9-diyne
CID 167656021
1-non-8-enylcyclopropane-1-sulfonic acid
CID 22499269
dioxetane;undec-1-ene
CID 159623515
2-but-3-enyl-2-methyl-1,3-dioxolane
CID 11768681
1-(oxolan-3-yl)oct-7-en-1-one
CID 107008260
2-methyl-2-[2-(2-pent-4-enyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolane
CID 67122228
heptahexaconta-1,23,66-triene
CID 57275880
icosa-1,9,19-triene
CID 57001912
non-8-en-1-yn-3-one
CID 86129011

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-2-hept-6-enyl-1,3-dioxolane?
The IUPAC name of 2-ethynyl-2-hept-6-enyl-1,3-dioxolane (CID 11679982) is 2-ethynyl-2-hept-6-enyl-1,3-dioxolane.
What is the SMILES notation for 2-ethynyl-2-hept-6-enyl-1,3-dioxolane?
The canonical SMILES for 2-ethynyl-2-hept-6-enyl-1,3-dioxolane is C#CC1(CCCCCC=C)OCCO1.
What is the InChIKey of 2-ethynyl-2-hept-6-enyl-1,3-dioxolane?
The InChIKey is RVXGKRUBTSIUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-5-6-7-8-9-12(4-2)13-10-11-14-12/h2-3H,1,5-11H2.
What are the key properties of 2-ethynyl-2-hept-6-enyl-1,3-dioxolane?
2-ethynyl-2-hept-6-enyl-1,3-dioxolane has a molecular weight of 194.27 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-2-hept-6-enyl-1,3-dioxolane is sourced from PubChem (CID 11679982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).