(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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Related Compounds

(Methoxymethyl)cyclooctatetraene
CID 5370610
Lithium methoxymethylbenzene
CID 22382344
(3Z)-2-fluoro-5-(prop-2-ynoxymethyl)hexa-1,3,5-triene
CID 137397173
(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne
CID 142273583
(3Z)-2-methyl-5-(trifluoromethoxy)penta-1,3-diene;prop-1-yne
CID 143349965
(3E)-3-fluoro-2-(methoxymethyl)hexa-1,3,5-triene
CID 144867868
(3Z,5Z)-6-fluoro-5-(methoxymethyl)-2-methylhepta-1,3,5-triene
CID 145639548
(3E)-4-fluoro-2-(methoxymethyl)hexa-1,3,5-triene
CID 146433793
(3Z)-2-fluoro-5-(methoxymethyl)hexa-1,3,5-triene
CID 169144903
Lithium 1,3-bis(methoxymethyl)benzene-2-ide
CID 12104537
(3E)-2-methyl-5-prop-2-enoxypenta-1,3-diene
CID 14932250
Magnesium bromide 3-(methoxymethyl)benzen-1-ide (1/1/1)
CID 71357344

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).