(3-formyl-4-hexanoyloxycyclopentyl) hexanoate

C18H30O5 — CID 54073259

IUPAC(3-formyl-4-hexanoyloxycyclopentyl) hexanoate
SMILESCCCCCC(=O)OC1CC(C=O)C(OC(=O)CCCCC)C1
InChIInChI=1S/C18H30O5/c1-3-5-7-9-17(20)22-15-11-14(13-19)16(12-15)23-18(21)10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKeyKVBBTAUBWZFKPF-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.58
Rot. Bonds11

About (3-formyl-4-hexanoyloxycyclopentyl) hexanoate

(3-formyl-4-hexanoyloxycyclopentyl) hexanoate (PubChem CID 54073259) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (3-formyl-4-hexanoyloxycyclopentyl) hexanoate.

Molecular Properties

Compound Name(3-formyl-4-hexanoyloxycyclopentyl) hexanoate
PubChem CID54073259
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(3-formyl-4-hexanoyloxycyclopentyl) hexanoate
SMILESCCCCCC(=O)OC1CC(C=O)C(OC(=O)CCCCC)C1
InChIInChI=1S/C18H30O5/c1-3-5-7-9-17(20)22-15-11-14(13-19)16(12-15)23-18(21)10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKeyKVBBTAUBWZFKPF-UHFFFAOYSA-N
XLogP3.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-formyl-4-hexanoyloxycyclopentyl) hexanoate?
The IUPAC name of (3-formyl-4-hexanoyloxycyclopentyl) hexanoate (CID 54073259) is (3-formyl-4-hexanoyloxycyclopentyl) hexanoate.
What is the SMILES notation for (3-formyl-4-hexanoyloxycyclopentyl) hexanoate?
The canonical SMILES for (3-formyl-4-hexanoyloxycyclopentyl) hexanoate is CCCCCC(=O)OC1CC(C=O)C(OC(=O)CCCCC)C1.
What is the InChIKey of (3-formyl-4-hexanoyloxycyclopentyl) hexanoate?
The InChIKey is KVBBTAUBWZFKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-3-5-7-9-17(20)22-15-11-14(13-19)16(12-15)23-18(21)10-8-6-4-2/h13-16H,3-12H2,1-2H3.
What are the key properties of (3-formyl-4-hexanoyloxycyclopentyl) hexanoate?
(3-formyl-4-hexanoyloxycyclopentyl) hexanoate has a molecular weight of 326.43 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-4-hexanoyloxycyclopentyl) hexanoate is sourced from PubChem (CID 54073259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).