(2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene

C13H22O — CID 101393433

IUPAC(2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene
SMILESC=CCCOC(/C(C)=C/C)/C(C)=C/C
InChIInChI=1S/C13H22O/c1-6-9-10-14-13(11(4)7-2)12(5)8-3/h6-8,13H,1,9-10H2,2-5H3/b11-7+,12-8+
InChIKeyUYNDMKTUXVLTNX-MKICQXMISA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds6

About (2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene

(2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene (PubChem CID 101393433) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene.

Molecular Properties

Compound Name(2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene
PubChem CID101393433
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene
SMILESC=CCCOC(/C(C)=C/C)/C(C)=C/C
InChIInChI=1S/C13H22O/c1-6-9-10-14-13(11(4)7-2)12(5)8-3/h6-8,13H,1,9-10H2,2-5H3/b11-7+,12-8+
InChIKeyUYNDMKTUXVLTNX-MKICQXMISA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(+-)-Nerol oxide
CID 61275
(2E)-1-Ethoxy-3,7-dimethyl-2,6-octadiene
CID 5365847
Digeranyl ether
CID 6441535
3-Hexene, 1-((2-methyl-2-propen-1-yl)oxy)-, (3Z)-
CID 59870763
(2E)-1-Methoxy-3,7-dimethyl-2,6-octadiene
CID 5365849
2H-Pyran, 6-butyl-3,6-dihydro-2,4-dimethyl-
CID 91147
2,6-Octadiene, 1-ethoxy-3,7-dimethyl-, (2Z)-
CID 6436546
3-Hexene, 1-(2-buten-1-yloxy)-, (3Z)-
CID 89704529
2,6-Octadiene, 1-methoxy-3,7-dimethyl-, (2Z)-
CID 6436330
Farnesyl methyl ether
CID 5365855
1,6-Octadiene, 8-methoxy-
CID 5362853
1-Methoxy-2,7-octadiene
CID 535026

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene?
The IUPAC name of (2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene (CID 101393433) is (2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene.
What is the SMILES notation for (2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene?
The canonical SMILES for (2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene is C=CCCOC(/C(C)=C/C)/C(C)=C/C.
What is the InChIKey of (2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene?
The InChIKey is UYNDMKTUXVLTNX-MKICQXMISA-N. The full InChI is InChI=1S/C13H22O/c1-6-9-10-14-13(11(4)7-2)12(5)8-3/h6-8,13H,1,9-10H2,2-5H3/b11-7+,12-8+.
What are the key properties of (2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene?
(2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene has a molecular weight of 194.32 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-4-but-3-enoxy-3,5-dimethylhepta-2,5-diene is sourced from PubChem (CID 101393433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).