(3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane

C13H28 — CID 143938090

IUPAC(3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane
SMILESC.C=C/C(CC)=C(\C)CC.CCC
InChIInChI=1S/C9H16.C3H8.CH4/c1-5-8(4)9(6-2)7-3;1-3-2;/h6H,2,5,7H2,1,3-4H3;3H2,1-2H3;1H4/b9-8-;;
InChIKeyNAZWZGYDIKNOKX-ULDSSAIZSA-N
MW184.37 g/mol
LogP5.36
Rot. Bonds3

About (3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane

(3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane (PubChem CID 143938090) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is (3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane.

Molecular Properties

Compound Name(3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane
PubChem CID143938090
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Name(3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane
SMILESC.C=C/C(CC)=C(\C)CC.CCC
InChIInChI=1S/C9H16.C3H8.CH4/c1-5-8(4)9(6-2)7-3;1-3-2;/h6H,2,5,7H2,1,3-4H3;3H2,1-2H3;1H4/b9-8-;;
InChIKeyNAZWZGYDIKNOKX-ULDSSAIZSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500184.37
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-ethyl-4-iodopenta-1,3-diene
CID 88557355
3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene
CID 141197740
ethane;(3Z,5Z)-3-ethyl-4-methylhepta-1,3,5-triene
CID 142883433
(3E,5E)-4,5-bis(ethenyl)-3-ethylocta-1,3,5,7-tetraene;ethane;methane;propane
CID 143435251
ethene;(3E)-3-ethenyl-2,4-dimethylhexa-1,3-diene
CID 163367523
(2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol
CID 142132997
(3Z,5Z)-3,4-diethylocta-1,3,5,7-tetraene;ethane
CID 162432866
ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene
CID 145156103
2,3-dimethylpent-2-ene;propane
CID 162031516
2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
(3E)-4-ethenyl-3-ethyl-5-methylhepta-1,3-diene
CID 143936258
ethane;(3E,5Z)-4-ethenyl-3-ethylhepta-1,3,5-triene
CID 145032190

Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane?
The IUPAC name of (3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane (CID 143938090) is (3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane.
What is the SMILES notation for (3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane?
The canonical SMILES for (3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane is C.C=C/C(CC)=C(\C)CC.CCC.
What is the InChIKey of (3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane?
The InChIKey is NAZWZGYDIKNOKX-ULDSSAIZSA-N. The full InChI is InChI=1S/C9H16.C3H8.CH4/c1-5-8(4)9(6-2)7-3;1-3-2;/h6H,2,5,7H2,1,3-4H3;3H2,1-2H3;1H4/b9-8-;;.
What are the key properties of (3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane?
(3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane has a molecular weight of 184.37 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane is sourced from PubChem (CID 143938090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).