(3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene

C16H26 — CID 145084026

IUPAC(3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene
SMILESC=C(C)C.C=C/C=C(C=C(C)C)/C(C)=C/C
InChIInChI=1S/C12H18.C4H8/c1-6-8-12(9-10(3)4)11(5)7-2;1-4(2)3/h6-9H,1H2,2-5H3;1H2,2-3H3/b11-7+,12-8+;
InChIKeyOHLBUDZZENJUEI-GCHDFIKQSA-N
MW218.38 g/mol
LogP5.61
Rot. Bonds3

About (3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene

(3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene (PubChem CID 145084026) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is (3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene.

Molecular Properties

Compound Name(3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene
PubChem CID145084026
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name(3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene
SMILESC=C(C)C.C=C/C=C(C=C(C)C)/C(C)=C/C
InChIInChI=1S/C12H18.C4H8/c1-6-8-12(9-10(3)4)11(5)7-2;1-4(2)3/h6-9H,1H2,2-5H3;1H2,2-3H3/b11-7+,12-8+;
InChIKeyOHLBUDZZENJUEI-GCHDFIKQSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-5-[(Z)-but-2-en-2-yl]-3-methylocta-3,5,7-trien-2-amine
CID 138533029
(1Z,3Z)-3-[(Z)-but-2-en-2-yl]hexa-1,3,5-trien-1-amine
CID 166956993
ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
CID 142058077
(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;methane
CID 143254400
(3Z,5E)-4-prop-1-en-2-ylhepta-1,3,5-triene
CID 142147647
(3E)-4-methoxy-6-methylhepta-1,3,5-triene
CID 88949274
(3Z,5Z,7Z)-5-[(Z)-but-2-en-2-yl]-3-methylnona-1,3,5,7-tetraene
CID 143450830
buta-1,3-diene;bis(2-methylprop-1-ene)
CID 157325462
(3E,6Z)-6-ethenyl-3-methyl-5-methylidenenona-1,3,6,8-tetraen-2-amine
CID 142924212
(3Z,5E,6E)-5-ethylidene-6-methylocta-1,3,6-triene
CID 155717462
ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol
CID 144628766
(3E,5E)-4,5-dimethylhepta-1,3,5-triene;ethane;propane
CID 156821319

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene?
The IUPAC name of (3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene (CID 145084026) is (3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene.
What is the SMILES notation for (3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene?
The canonical SMILES for (3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene is C=C(C)C.C=C/C=C(C=C(C)C)/C(C)=C/C.
What is the InChIKey of (3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene?
The InChIKey is OHLBUDZZENJUEI-GCHDFIKQSA-N. The full InChI is InChI=1S/C12H18.C4H8/c1-6-8-12(9-10(3)4)11(5)7-2;1-4(2)3/h6-9H,1H2,2-5H3;1H2,2-3H3/b11-7+,12-8+;.
What are the key properties of (3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene?
(3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene has a molecular weight of 218.38 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-methyl-4-(2-methylprop-1-enyl)hepta-1,3,5-triene;2-methylprop-1-ene is sourced from PubChem (CID 145084026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).