3-methyl-3-propan-2-yloxypenta-1,4-diene

C9H16O — CID 89137038

IUPAC3-methyl-3-propan-2-yloxypenta-1,4-diene
SMILESC=CC(C)(C=C)OC(C)C
InChIInChI=1S/C9H16O/c1-6-9(5,7-2)10-8(3)4/h6-8H,1-2H2,3-5H3
InChIKeyXRTMFSWZIVZWBT-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.54
Rot. Bonds4

About 3-methyl-3-propan-2-yloxypenta-1,4-diene

3-methyl-3-propan-2-yloxypenta-1,4-diene (PubChem CID 89137038) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-methyl-3-propan-2-yloxypenta-1,4-diene.

Molecular Properties

Compound Name3-methyl-3-propan-2-yloxypenta-1,4-diene
PubChem CID89137038
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-methyl-3-propan-2-yloxypenta-1,4-diene
SMILESC=CC(C)(C=C)OC(C)C
InChIInChI=1S/C9H16O/c1-6-9(5,7-2)10-8(3)4/h6-8H,1-2H2,3-5H3
InChIKeyXRTMFSWZIVZWBT-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-propan-2-yloxypenta-1,4-diene?
The IUPAC name of 3-methyl-3-propan-2-yloxypenta-1,4-diene (CID 89137038) is 3-methyl-3-propan-2-yloxypenta-1,4-diene.
What is the SMILES notation for 3-methyl-3-propan-2-yloxypenta-1,4-diene?
The canonical SMILES for 3-methyl-3-propan-2-yloxypenta-1,4-diene is C=CC(C)(C=C)OC(C)C.
What is the InChIKey of 3-methyl-3-propan-2-yloxypenta-1,4-diene?
The InChIKey is XRTMFSWZIVZWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-6-9(5,7-2)10-8(3)4/h6-8H,1-2H2,3-5H3.
What are the key properties of 3-methyl-3-propan-2-yloxypenta-1,4-diene?
3-methyl-3-propan-2-yloxypenta-1,4-diene has a molecular weight of 140.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propan-2-yloxypenta-1,4-diene is sourced from PubChem (CID 89137038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).