5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane

C16H26O2 — CID 135022231

IUPAC5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane
SMILESC=CCC1(CC#CCCCC)COC(C)(C)OC1
InChIInChI=1S/C16H26O2/c1-5-7-8-9-10-12-16(11-6-2)13-17-15(3,4)18-14-16/h6H,2,5,7-8,11-14H2,1,3-4H3
InChIKeyFPPGDMRCHALDNI-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.92
Rot. Bonds5

About 5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane

5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane (PubChem CID 135022231) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane
PubChem CID135022231
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane
SMILESC=CCC1(CC#CCCCC)COC(C)(C)OC1
InChIInChI=1S/C16H26O2/c1-5-7-8-9-10-12-16(11-6-2)13-17-15(3,4)18-14-16/h6H,2,5,7-8,11-14H2,1,3-4H3
InChIKeyFPPGDMRCHALDNI-UHFFFAOYSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.92
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

2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane
CID 10932381
2,2-dimethyl-5-[(E)-oct-2-enyl]-5-prop-2-enyl-1,3-dioxane
CID 67260868
2,2-dimethyl-5-pent-2-enyl-5-prop-2-enyl-1,3-dioxane
CID 67259972
3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal
CID 11009255
2,2-dimethyl-5,5-dipropyl-1,3-dioxane
CID 15153766
3-ethyl-2,3-dimethyl-2-prop-2-enyloxetane
CID 174682526
pentadeca-5,10-diyne
CID 15530767
3-ethyl-3-prop-2-enyloxetane
CID 68640910
2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane
CID 642690
1-octyl-1-prop-2-enylcyclopropane
CID 134979265
diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate
CID 177411662
lithium 3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)prop-1-ynyl-trimethylsilane
CID 10635935

Frequently Asked Questions

What is the IUPAC name of 5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane?
The IUPAC name of 5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane (CID 135022231) is 5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for 5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane?
The canonical SMILES for 5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane is C=CCC1(CC#CCCCC)COC(C)(C)OC1.
What is the InChIKey of 5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane?
The InChIKey is FPPGDMRCHALDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-7-8-9-10-12-16(11-6-2)13-17-15(3,4)18-14-16/h6H,2,5,7-8,11-14H2,1,3-4H3.
What are the key properties of 5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane?
5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane has a molecular weight of 250.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 135022231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).