(3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene

C12H16 — CID 143502178

IUPAC(3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene
SMILESC=C/C=C(C#CC)\C=C(/C)CC
InChIInChI=1S/C12H16/c1-5-8-12(9-6-2)10-11(4)7-3/h5,8,10H,1,7H2,2-4H3/b11-10+,12-8-
InChIKeyOPVWAKLLMJQACX-LMWGADSXSA-N
MW160.26 g/mol
LogP3.48
Rot. Bonds3

About (3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene

(3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene (PubChem CID 143502178) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is (3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene
PubChem CID143502178
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name(3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene
SMILESC=C/C=C(C#CC)\C=C(/C)CC
InChIInChI=1S/C12H16/c1-5-8-12(9-6-2)10-11(4)7-3/h5,8,10H,1,7H2,2-4H3/b11-10+,12-8-
InChIKeyOPVWAKLLMJQACX-LMWGADSXSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5Z)-4,6-dimethylocta-1,3,5-triene
CID 142052852
4-ethylhepta-1,3-dien-5-yne
CID 123484500
(3Z,5E)-4-prop-1-ynylocta-1,3,5-trien-7-yne
CID 53381529
ethane;(E,4Z)-4-(1-fluoroethylidene)-6-methyloct-5-en-2-yne
CID 143345970
(2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile
CID 167485877
(3Z)-2,4-dimethylhexa-1,3-diene;ethane
CID 145177084
(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile
CID 143284376
(3E,7Z,8E)-3-ethyl-4-fluoro-2,9-dimethyl-7-prop-2-enylideneundeca-1,3,5,8-tetraene
CID 166676036
(Z)-6-fluoro-3,6-dimethyl-5-methylidenehept-3-ene
CID 142164925
(3Z)-4-ethylsulfanylpenta-1,3-diene
CID 143409580
N-hexa-3,5-dien-3-ylmethanimine
CID 123675398
(Z)-4-methylhex-3-en-2-one
CID 12930146

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene?
The IUPAC name of (3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene (CID 143502178) is (3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene?
The canonical SMILES for (3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene is C=C/C=C(C#CC)\C=C(/C)CC.
What is the InChIKey of (3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene?
The InChIKey is OPVWAKLLMJQACX-LMWGADSXSA-N. The full InChI is InChI=1S/C12H16/c1-5-8-12(9-6-2)10-11(4)7-3/h5,8,10H,1,7H2,2-4H3/b11-10+,12-8-.
What are the key properties of (3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene?
(3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene has a molecular weight of 160.26 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene is sourced from PubChem (CID 143502178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).