ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene

C12H24 — CID 168939588

IUPACethane;(3E)-4-ethyl-2-methylhepta-1,3-diene
SMILESC=C(C)/C=C(\CC)CCC.CC
InChIInChI=1S/C10H18.C2H6/c1-5-7-10(6-2)8-9(3)4;1-2/h8H,3,5-7H2,1-2,4H3;1-2H3/b10-8+;
InChIKeyWIYTXBRLADEAKI-VRTOBVRTSA-N
MW168.32 g/mol
LogP4.73
Rot. Bonds4

About ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene

ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene (PubChem CID 168939588) has the molecular formula C12H24 and a molecular weight of 168.32 g/mol. Its IUPAC name is ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene.

Molecular Properties

Compound Nameethane;(3E)-4-ethyl-2-methylhepta-1,3-diene
PubChem CID168939588
Molecular FormulaC12H24
Molecular Weight168.32 g/mol
Exact Mass168.19
IUPAC Nameethane;(3E)-4-ethyl-2-methylhepta-1,3-diene
SMILESC=C(C)/C=C(\CC)CCC.CC
InChIInChI=1S/C10H18.C2H6/c1-5-7-10(6-2)8-9(3)4;1-2/h8H,3,5-7H2,1-2,4H3;1-2H3/b10-8+;
InChIKeyWIYTXBRLADEAKI-VRTOBVRTSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.32
LogP ≤ 54.73
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

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6-ethyl-2,3-dimethylnona-1,5-diene
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CID 143257359
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CID 10975891
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Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene?
The IUPAC name of ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene (CID 168939588) is ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene.
What is the SMILES notation for ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene?
The canonical SMILES for ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene is C=C(C)/C=C(\CC)CCC.CC.
What is the InChIKey of ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene?
The InChIKey is WIYTXBRLADEAKI-VRTOBVRTSA-N. The full InChI is InChI=1S/C10H18.C2H6/c1-5-7-10(6-2)8-9(3)4;1-2/h8H,3,5-7H2,1-2,4H3;1-2H3/b10-8+;.
What are the key properties of ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene?
ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene has a molecular weight of 168.32 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene is sourced from PubChem (CID 168939588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).