4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

C19H30O4 — CID 20672787

IUPAC4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCCCCCC1(CCC2C=CC3OC(=O)CC23)OCCO1
InChIInChI=1S/C19H30O4/c1-2-3-4-5-6-10-19(21-12-13-22-19)11-9-15-7-8-17-16(15)14-18(20)23-17/h7-8,15-17H,2-6,9-14H2,1H3
InChIKeyCPVVJVFHLSIQAW-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.99
Rot. Bonds9

About 4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 20672787) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID20672787
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCCCCCC1(CCC2C=CC3OC(=O)CC23)OCCO1
InChIInChI=1S/C19H30O4/c1-2-3-4-5-6-10-19(21-12-13-22-19)11-9-15-7-8-17-16(15)14-18(20)23-17/h7-8,15-17H,2-6,9-14H2,1H3
InChIKeyCPVVJVFHLSIQAW-UHFFFAOYSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59071377
3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one
CID 144503975
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
2-dodecyl-2-heptyl-1,3-dioxane
CID 89440122
[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 71150829
7-(2-decyl-1,3-dioxolan-2-yl)heptan-1-ol
CID 10359175
2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane
CID 143254980
ethane;2-heptyl-2-propyl-1,3-dioxolane
CID 144819660
[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 15003067
7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid
CID 91230175
2-heptadec-8-enyl-2-heptyl-1,3-dioxolane
CID 72578433

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (CID 20672787) is 4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is CCCCCCCC1(CCC2C=CC3OC(=O)CC23)OCCO1.
What is the InChIKey of 4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is CPVVJVFHLSIQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-2-3-4-5-6-10-19(21-12-13-22-19)11-9-15-7-8-17-16(15)14-18(20)23-17/h7-8,15-17H,2-6,9-14H2,1H3.
What are the key properties of 4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 322.45 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 20672787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).