2-heptyl-2-oct-7-ynyl-1,3-dioxolane

C18H32O2 — CID 57412166

IUPAC2-heptyl-2-oct-7-ynyl-1,3-dioxolane
SMILESC#CCCCCCCC1(CCCCCCC)OCCO1
InChIInChI=1S/C18H32O2/c1-3-5-7-9-11-13-15-18(19-16-17-20-18)14-12-10-8-6-4-2/h1H,4-17H2,2H3
InChIKeyRGMVVXHSVDFSBR-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.06
Rot. Bonds12

About 2-heptyl-2-oct-7-ynyl-1,3-dioxolane

2-heptyl-2-oct-7-ynyl-1,3-dioxolane (PubChem CID 57412166) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 2-heptyl-2-oct-7-ynyl-1,3-dioxolane.

Molecular Properties

Compound Name2-heptyl-2-oct-7-ynyl-1,3-dioxolane
PubChem CID57412166
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name2-heptyl-2-oct-7-ynyl-1,3-dioxolane
SMILESC#CCCCCCCC1(CCCCCCC)OCCO1
InChIInChI=1S/C18H32O2/c1-3-5-7-9-11-13-15-18(19-16-17-20-18)14-12-10-8-6-4-2/h1H,4-17H2,2H3
InChIKeyRGMVVXHSVDFSBR-UHFFFAOYSA-N
XLogP5.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-hexyl-2-oct-7-ynyl-1,3-dioxolane
CID 71517735
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
ethane;2-heptyl-2-propyl-1,3-dioxolane
CID 144819660
9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol
CID 134971552
2-dodecyl-2-heptyl-1,3-dioxane
CID 89440122
2-dodecyl-2-ethyl-1,3-dioxolane
CID 89440432
7-(2-decyl-1,3-dioxolan-2-yl)heptan-1-ol
CID 10359175
oct-1-yne
CID 19597608
2-heptadec-8-enyl-2-heptyl-1,3-dioxolane
CID 72578433
CID 172706336
CID 172706336
2-heptyl-2-propyl-1,3-dioxane
CID 89440265

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-2-oct-7-ynyl-1,3-dioxolane?
The IUPAC name of 2-heptyl-2-oct-7-ynyl-1,3-dioxolane (CID 57412166) is 2-heptyl-2-oct-7-ynyl-1,3-dioxolane.
What is the SMILES notation for 2-heptyl-2-oct-7-ynyl-1,3-dioxolane?
The canonical SMILES for 2-heptyl-2-oct-7-ynyl-1,3-dioxolane is C#CCCCCCCC1(CCCCCCC)OCCO1.
What is the InChIKey of 2-heptyl-2-oct-7-ynyl-1,3-dioxolane?
The InChIKey is RGMVVXHSVDFSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-5-7-9-11-13-15-18(19-16-17-20-18)14-12-10-8-6-4-2/h1H,4-17H2,2H3.
What are the key properties of 2-heptyl-2-oct-7-ynyl-1,3-dioxolane?
2-heptyl-2-oct-7-ynyl-1,3-dioxolane has a molecular weight of 280.45 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-2-oct-7-ynyl-1,3-dioxolane is sourced from PubChem (CID 57412166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).