ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene

C13H26O — CID 142066617

IUPACethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene
SMILESC=C/C=C(C)\C=C/C.CC.CCOC
InChIInChI=1S/C8H12.C3H8O.C2H6/c1-4-6-8(3)7-5-2;1-3-4-2;1-2/h4-7H,1H2,2-3H3;3H2,1-2H3;1-2H3/b7-5-,8-6-;;
InChIKeyJDCANGDNVIURPU-MNDGBQRHSA-N
MW198.35 g/mol
LogP4.37
Rot. Bonds3

About ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene

ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene (PubChem CID 142066617) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene
PubChem CID142066617
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Nameethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene
SMILESC=C/C=C(C)\C=C/C.CC.CCOC
InChIInChI=1S/C8H12.C3H8O.C2H6/c1-4-6-8(3)7-5-2;1-3-4-2;1-2/h4-7H,1H2,2-3H3;3H2,1-2H3;1-2H3/b7-5-,8-6-;;
InChIKeyJDCANGDNVIURPU-MNDGBQRHSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5Z)-7-methoxy-4-methylhepta-1,3,5-triene
CID 89381358
(3Z,5Z)-7-ethoxy-4-methylhepta-1,3,5-triene
CID 143959035
(2Z,4Z)-3,4-dimethylhexa-2,4-diene;N,2-dimethylprop-2-en-1-amine;(3Z,5Z)-4-methylhepta-1,3,5-triene;propane
CID 156721035
(3Z,5Z,7E)-6-methylnona-1,3,5,7-tetraene
CID 144512529
(3Z)-4-methylocta-1,3,5-triene
CID 142968936
ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene
CID 142046723
propane;(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-triene
CID 143651334
3,3-difluoropyrrolidine;(3Z,5Z)-4-methylhepta-1,3,5-triene
CID 156749647
3-methylhexa-1,3,5-trien-1-ol
CID 173388708
ethane;(3Z,5Z)-4-[(E)-prop-1-enyl]octa-1,3,5-triene
CID 143078245
ethane;(3Z,5Z,7Z)-5-methylnona-1,3,5,7-tetraene
CID 143014542
(3Z,5Z)-7-fluoro-4-methylhepta-1,3,5-triene
CID 118002257

Frequently Asked Questions

What is the IUPAC name of ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene?
The IUPAC name of ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene (CID 142066617) is ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene.
What is the SMILES notation for ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene?
The canonical SMILES for ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene is C=C/C=C(C)\C=C/C.CC.CCOC.
What is the InChIKey of ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene?
The InChIKey is JDCANGDNVIURPU-MNDGBQRHSA-N. The full InChI is InChI=1S/C8H12.C3H8O.C2H6/c1-4-6-8(3)7-5-2;1-3-4-2;1-2/h4-7H,1H2,2-3H3;3H2,1-2H3;1-2H3/b7-5-,8-6-;;.
What are the key properties of ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene?
ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene has a molecular weight of 198.35 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene is sourced from PubChem (CID 142066617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).