(3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene

C9H12O — CID 137474117

IUPAC(3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene
SMILESC#CCOC/C=C/C(=C)C
InChIInChI=1S/C9H12O/c1-4-7-10-8-5-6-9(2)3/h1,5-6H,2,7-8H2,3H3/b6-5+
InChIKeyXNTONXJWWBVNRY-AATRIKPKSA-N
MW136.19 g/mol
LogP1.77
Rot. Bonds4

About (3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene

(3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene (PubChem CID 137474117) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene.

Molecular Properties

Compound Name(3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene
PubChem CID137474117
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene
SMILESC#CCOC/C=C/C(=C)C
InChIInChI=1S/C9H12O/c1-4-7-10-8-5-6-9(2)3/h1,5-6H,2,7-8H2,3H3/b6-5+
InChIKeyXNTONXJWWBVNRY-AATRIKPKSA-N
XLogP1.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene?
The IUPAC name of (3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene (CID 137474117) is (3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene.
What is the SMILES notation for (3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene?
The canonical SMILES for (3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene is C#CCOC/C=C/C(=C)C.
What is the InChIKey of (3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene?
The InChIKey is XNTONXJWWBVNRY-AATRIKPKSA-N. The full InChI is InChI=1S/C9H12O/c1-4-7-10-8-5-6-9(2)3/h1,5-6H,2,7-8H2,3H3/b6-5+.
What are the key properties of (3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene?
(3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene has a molecular weight of 136.19 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene is sourced from PubChem (CID 137474117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).