(6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate

C18H34O3 — CID 20696325

IUPAC(6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate
SMILESCCCCCCCC(=O)OC1OC(CC)C(C)C(C)C1C
InChIInChI=1S/C18H34O3/c1-6-8-9-10-11-12-17(19)21-18-15(5)13(3)14(4)16(7-2)20-18/h13-16,18H,6-12H2,1-5H3
InChIKeyMIHCCORWEWKGRI-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.93
Rot. Bonds8

About (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate

(6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate (PubChem CID 20696325) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate.

Molecular Properties

Compound Name(6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate
PubChem CID20696325
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate
SMILESCCCCCCCC(=O)OC1OC(CC)C(C)C(C)C1C
InChIInChI=1S/C18H34O3/c1-6-8-9-10-11-12-17(19)21-18-15(5)13(3)14(4)16(7-2)20-18/h13-16,18H,6-12H2,1-5H3
InChIKeyMIHCCORWEWKGRI-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate with MolForge

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

Launch Full Analysis

Related Compounds

(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one
CID 45358518
2-(1-Ethylpentyl)-1,3-dioxan-5-yl laurate
CID 16206193
(2S,4S,6R,8S)-2,4,6,8-tetramethyl-9-(oxan-2-yloxy)nonanal
CID 11208755
(2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one
CID 15153401
7-Methoxy-13-methoxymethoxy-9-methyl-5-propyl-4,15-dioxa-bicyclo[9.3.1]pentadecan-3-one
CID 46844368
(2s,4As,18as)-2,3,3-trimethoxyhexadecahydro-pyrano[2,3-c]oxacyclohexadecine-5,16-dione
CID 129758447
[(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)
CID 134895920
diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate
CID 134999994
ethyl (4R,6R,8S)-4,6,8-trimethyl-9-(oxan-2-yloxy)nonanoate
CID 175678468
(6-Oxo-3-pentyloxan-2-yl) acetate
CID 277318
3-Octanone, 8-(6-tricosyl-2-methyl-1,3-dioxan-4-yl)-4-methyl-, [4R-[4alpha(R*),6beta]]-
CID 546642
(8S,9aS)-8-methyl-3,4,4a,5,6,7,8,9a-octahydropyrano[2,3-b]oxepin-2-one
CID 178417080

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate?
The IUPAC name of (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate (CID 20696325) is (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate.
What is the SMILES notation for (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate?
The canonical SMILES for (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate is CCCCCCCC(=O)OC1OC(CC)C(C)C(C)C1C.
What is the InChIKey of (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate?
The InChIKey is MIHCCORWEWKGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-6-8-9-10-11-12-17(19)21-18-15(5)13(3)14(4)16(7-2)20-18/h13-16,18H,6-12H2,1-5H3.
What are the key properties of (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate?
(6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate has a molecular weight of 298.47 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate is sourced from PubChem (CID 20696325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).