ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene

C13H28 — CID 143713384

IUPACethane;(3E)-4-ethyl-5-methylhexa-1,3-diene
SMILESC=C/C=C(\CC)C(C)C.CC.CC
InChIInChI=1S/C9H16.2C2H6/c1-5-7-9(6-2)8(3)4;2*1-2/h5,7-8H,1,6H2,2-4H3;2*1-2H3/b9-7+;;
InChIKeyTWBCUBGUEDJUGG-OJYIHNBOSA-N
MW184.37 g/mol
LogP5.22
Rot. Bonds3

About ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene

ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene (PubChem CID 143713384) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene.

Molecular Properties

Compound Nameethane;(3E)-4-ethyl-5-methylhexa-1,3-diene
PubChem CID143713384
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Nameethane;(3E)-4-ethyl-5-methylhexa-1,3-diene
SMILESC=C/C=C(\CC)C(C)C.CC.CC
InChIInChI=1S/C9H16.2C2H6/c1-5-7-9(6-2)8(3)4;2*1-2/h5,7-8H,1,6H2,2-4H3;2*1-2H3/b9-7+;;
InChIKeyTWBCUBGUEDJUGG-OJYIHNBOSA-N
XLogP5.22
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 ≤ 55.22
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)-4-ethyl-5-methylhexa-1,3-diene
CID 142915962
(3E)-3-ethylhexa-3,5-dien-2-amine
CID 149492466
ethane;(3E)-4-ethyl-6,6,6-trifluoro-5-methylhexa-1,3-diene
CID 142269776
N-[(2R,3E)-3-ethylhexa-3,5-dien-2-yl]methanimine
CID 130323388
(1E,4E)-4-propan-2-ylhepta-1,4,6-trien-1-ol
CID 170052776
5-ethyl-3,6-dimethylhepta-1,4-diene
CID 123520115
ethane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 142182204
(3Z)-4-ethoxy-5-methylhexa-1,3-diene
CID 166091166
ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
CID 142061349
2-prop-2-enylidenebutane-1,3-diol
CID 175263998
ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
CID 143457916
ethane;methane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 162518558

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene?
The IUPAC name of ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene (CID 143713384) is ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene.
What is the SMILES notation for ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene?
The canonical SMILES for ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene is C=C/C=C(\CC)C(C)C.CC.CC.
What is the InChIKey of ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene?
The InChIKey is TWBCUBGUEDJUGG-OJYIHNBOSA-N. The full InChI is InChI=1S/C9H16.2C2H6/c1-5-7-9(6-2)8(3)4;2*1-2/h5,7-8H,1,6H2,2-4H3;2*1-2H3/b9-7+;;.
What are the key properties of ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene?
ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene has a molecular weight of 184.37 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene is sourced from PubChem (CID 143713384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).