butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate

C18H34O4 — CID 54310758

IUPACbutan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate
SMILESCCC(C)OC(=O)CC(C)CCCCCOC1CCCCO1
InChIInChI=1S/C18H34O4/c1-4-16(3)22-17(19)14-15(2)10-6-5-8-12-20-18-11-7-9-13-21-18/h15-16,18H,4-14H2,1-3H3
InChIKeySKSBDZMEUXHROK-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.46
Rot. Bonds11

About butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate

butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate (PubChem CID 54310758) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate.

Molecular Properties

Compound Namebutan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate
PubChem CID54310758
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namebutan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate
SMILESCCC(C)OC(=O)CC(C)CCCCCOC1CCCCO1
InChIInChI=1S/C18H34O4/c1-4-16(3)22-17(19)14-15(2)10-6-5-8-12-20-18-11-7-9-13-21-18/h15-16,18H,4-14H2,1-3H3
InChIKeySKSBDZMEUXHROK-UHFFFAOYSA-N
XLogP4.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate?
The IUPAC name of butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate (CID 54310758) is butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate.
What is the SMILES notation for butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate?
The canonical SMILES for butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate is CCC(C)OC(=O)CC(C)CCCCCOC1CCCCO1.
What is the InChIKey of butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate?
The InChIKey is SKSBDZMEUXHROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-16(3)22-17(19)14-15(2)10-6-5-8-12-20-18-11-7-9-13-21-18/h15-16,18H,4-14H2,1-3H3.
What are the key properties of butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate?
butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate has a molecular weight of 314.47 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-methyl-8-(oxan-2-yloxy)octanoate is sourced from PubChem (CID 54310758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).