formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane

C19H36O4 — CID 143526504

IUPACformic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane
SMILESC=C(CC(C)(C(C)C)C(C)(C)C)OC1(C)CCOCC1.O=CO
InChIInChI=1S/C18H34O2.CH2O2/c1-14(2)18(8,16(4,5)6)13-15(3)20-17(7)9-11-19-12-10-17;2-1-3/h14H,3,9-13H2,1-2,4-8H3;1H,(H,2,3)
InChIKeyJIFURUDOKVKUKL-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.89
Rot. Bonds5

About formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane

formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane (PubChem CID 143526504) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane.

Molecular Properties

Compound Nameformic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane
PubChem CID143526504
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Nameformic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane
SMILESC=C(CC(C)(C(C)C)C(C)(C)C)OC1(C)CCOCC1.O=CO
InChIInChI=1S/C18H34O2.CH2O2/c1-14(2)18(8,16(4,5)6)13-15(3)20-17(7)9-11-19-12-10-17;2-1-3/h14H,3,9-13H2,1-2,4-8H3;1H,(H,2,3)
InChIKeyJIFURUDOKVKUKL-UHFFFAOYSA-N
XLogP4.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane?
The IUPAC name of formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane (CID 143526504) is formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane.
What is the SMILES notation for formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane?
The canonical SMILES for formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane is C=C(CC(C)(C(C)C)C(C)(C)C)OC1(C)CCOCC1.O=CO.
What is the InChIKey of formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane?
The InChIKey is JIFURUDOKVKUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.CH2O2/c1-14(2)18(8,16(4,5)6)13-15(3)20-17(7)9-11-19-12-10-17;2-1-3/h14H,3,9-13H2,1-2,4-8H3;1H,(H,2,3).
What are the key properties of formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane?
formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane has a molecular weight of 328.49 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-methyl-4-(4,5,5-trimethyl-4-propan-2-ylhex-1-en-2-yl)oxyoxane is sourced from PubChem (CID 143526504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).