2-heptan-3-yl-1,3-dioxepane

C12H24O2 — CID 71392815

IUPAC2-heptan-3-yl-1,3-dioxepane
SMILESCCCCC(CC)C1OCCCCO1
InChIInChI=1S/C12H24O2/c1-3-5-8-11(4-2)12-13-9-6-7-10-14-12/h11-12H,3-10H2,1-2H3
InChIKeyHHYXXJSZYGUAIJ-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.36
Rot. Bonds5

About 2-heptan-3-yl-1,3-dioxepane

2-heptan-3-yl-1,3-dioxepane (PubChem CID 71392815) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 2-heptan-3-yl-1,3-dioxepane.

Molecular Properties

Compound Name2-heptan-3-yl-1,3-dioxepane
PubChem CID71392815
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name2-heptan-3-yl-1,3-dioxepane
SMILESCCCCC(CC)C1OCCCCO1
InChIInChI=1S/C12H24O2/c1-3-5-8-11(4-2)12-13-9-6-7-10-14-12/h11-12H,3-10H2,1-2H3
InChIKeyHHYXXJSZYGUAIJ-UHFFFAOYSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-dodecan-5-yl-1,3-dioxane
CID 174238614
4,5-dimethyl-2-pentan-3-yl-1,3-dioxolane;2-heptan-3-yl-4,5-dimethyl-1,3-dioxolane
CID 160595612
2-heptan-4-yl-1,3-dioxolane
CID 57255481
(5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate
CID 23199352
tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide
CID 18705686
N-(oxan-2-ylmethyl)heptan-3-amine
CID 63946719
2-butan-2-yl-1,3-dioxane
CID 20509708
nonan-3-ylcyclopentane
CID 19893531
4-(1,3-dioxolan-2-yl)heptane-1,7-diol
CID 134273656
6-heptan-3-ylpentaoxocane
CID 139672821
1-(2-heptan-3-yl-1,3-dioxol-4-yl)-N-[(2-heptan-3-yl-1,3-dioxol-4-yl)methyl]methanamine
CID 156698303
2-heptan-2-yloxane
CID 67835602

Frequently Asked Questions

What is the IUPAC name of 2-heptan-3-yl-1,3-dioxepane?
The IUPAC name of 2-heptan-3-yl-1,3-dioxepane (CID 71392815) is 2-heptan-3-yl-1,3-dioxepane.
What is the SMILES notation for 2-heptan-3-yl-1,3-dioxepane?
The canonical SMILES for 2-heptan-3-yl-1,3-dioxepane is CCCCC(CC)C1OCCCCO1.
What is the InChIKey of 2-heptan-3-yl-1,3-dioxepane?
The InChIKey is HHYXXJSZYGUAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-3-5-8-11(4-2)12-13-9-6-7-10-14-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-heptan-3-yl-1,3-dioxepane?
2-heptan-3-yl-1,3-dioxepane has a molecular weight of 200.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-3-yl-1,3-dioxepane is sourced from PubChem (CID 71392815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).