4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one

C14H24O3 — CID 21387317

IUPAC4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one
SMILESCC(C)CCCC1OC(=O)OC2CCCCC21
InChIInChI=1S/C14H24O3/c1-10(2)6-5-9-13-11-7-3-4-8-12(11)16-14(15)17-13/h10-13H,3-9H2,1-2H3
InChIKeyYNELXGNCALAOKR-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.91
Rot. Bonds4

About 4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one

4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one (PubChem CID 21387317) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one.

Molecular Properties

Compound Name4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one
PubChem CID21387317
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one
SMILESCC(C)CCCC1OC(=O)OC2CCCCC21
InChIInChI=1S/C14H24O3/c1-10(2)6-5-9-13-11-7-3-4-8-12(11)16-14(15)17-13/h10-13H,3-9H2,1-2H3
InChIKeyYNELXGNCALAOKR-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one?
The IUPAC name of 4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one (CID 21387317) is 4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one.
What is the SMILES notation for 4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one?
The canonical SMILES for 4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one is CC(C)CCCC1OC(=O)OC2CCCCC21.
What is the InChIKey of 4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one?
The InChIKey is YNELXGNCALAOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-10(2)6-5-9-13-11-7-3-4-8-12(11)16-14(15)17-13/h10-13H,3-9H2,1-2H3.
What are the key properties of 4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one?
4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one has a molecular weight of 240.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one is sourced from PubChem (CID 21387317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).