(3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne

C9H12O — CID 126544021

IUPAC(3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne
SMILESC#C/C=C(\C=C/C)COC
InChIInChI=1S/C9H12O/c1-4-6-9(7-5-2)8-10-3/h1,5-7H,8H2,2-3H3/b7-5-,9-6+
InChIKeyDVICEUFSWNLKNK-XCZNYUDNSA-N
MW136.19 g/mol
LogP1.77
Rot. Bonds3

About (3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne

(3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne (PubChem CID 126544021) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne.

Molecular Properties

Compound Name(3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne
PubChem CID126544021
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne
SMILESC#C/C=C(\C=C/C)COC
InChIInChI=1S/C9H12O/c1-4-6-9(7-5-2)8-10-3/h1,5-7H,8H2,2-3H3/b7-5-,9-6+
InChIKeyDVICEUFSWNLKNK-XCZNYUDNSA-N
XLogP1.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': '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,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne?
The IUPAC name of (3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne (CID 126544021) is (3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne.
What is the SMILES notation for (3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne?
The canonical SMILES for (3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne is C#C/C=C(\C=C/C)COC.
What is the InChIKey of (3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne?
The InChIKey is DVICEUFSWNLKNK-XCZNYUDNSA-N. The full InChI is InChI=1S/C9H12O/c1-4-6-9(7-5-2)8-10-3/h1,5-7H,8H2,2-3H3/b7-5-,9-6+.
What are the key properties of (3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne?
(3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne has a molecular weight of 136.19 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-(methoxymethyl)hepta-3,5-dien-1-yne is sourced from PubChem (CID 126544021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).