(3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne

C9H12O — CID 142265338

IUPAC(3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne
SMILESC#C/C=C(OC)\C(C)=C/C
InChIInChI=1S/C9H12O/c1-5-7-9(10-4)8(3)6-2/h1,6-7H,2-4H3/b8-6-,9-7+
InChIKeyYBRXNIMJJNZLDB-MKKAVFGOSA-N
MW136.19 g/mol
LogP2.12
Rot. Bonds2

About (3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne

(3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne (PubChem CID 142265338) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne.

Molecular Properties

Compound Name(3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne
PubChem CID142265338
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne
SMILESC#C/C=C(OC)\C(C)=C/C
InChIInChI=1S/C9H12O/c1-5-7-9(10-4)8(3)6-2/h1,6-7H,2-4H3/b8-6-,9-7+
InChIKeyYBRXNIMJJNZLDB-MKKAVFGOSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 147749518
N-diphenylphosphanyl-N-[4-methoxyhepta-2,4-dien-6-yn-3-yl(phenyl)phosphanyl]butan-1-amine
CID 123927813
5,5-diethoxy-4-methylpent-3-en-1-yne
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(4E)-3-ethyl-4-methoxy-2-methylhexa-2,4-diene
CID 89283557
(3E,5Z)-3-methyl-4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]oxyhepta-1,3,5-triene
CID 142173895
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CID 143264039

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne?
The IUPAC name of (3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne (CID 142265338) is (3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne.
What is the SMILES notation for (3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne?
The canonical SMILES for (3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne is C#C/C=C(OC)\C(C)=C/C.
What is the InChIKey of (3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne?
The InChIKey is YBRXNIMJJNZLDB-MKKAVFGOSA-N. The full InChI is InChI=1S/C9H12O/c1-5-7-9(10-4)8(3)6-2/h1,6-7H,2-4H3/b8-6-,9-7+.
What are the key properties of (3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne?
(3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne has a molecular weight of 136.19 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-methoxy-5-methylhepta-3,5-dien-1-yne is sourced from PubChem (CID 142265338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).