ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene

C16H36 — CID 142046723

IUPACethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene
SMILESC/C=C\C(C)=C/C.C=CC.CC.CC.CC
InChIInChI=1S/C7H12.C3H6.3C2H6/c1-4-6-7(3)5-2;1-3-2;3*1-2/h4-6H,1-3H3;3H,1H2,2H3;3*1-2H3/b6-4-,7-5-;;;;
InChIKeyRPHOAVRFUOLMDJ-KPXKRBSFSA-N
MW228.46 g/mol
LogP6.80
Rot. Bonds1

About ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene

ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene (PubChem CID 142046723) has the molecular formula C16H36 and a molecular weight of 228.46 g/mol. Its IUPAC name is ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene.

Molecular Properties

Compound Nameethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene
PubChem CID142046723
Molecular FormulaC16H36
Molecular Weight228.46 g/mol
Exact Mass228.28
IUPAC Nameethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene
SMILESC/C=C\C(C)=C/C.C=CC.CC.CC.CC
InChIInChI=1S/C7H12.C3H6.3C2H6/c1-4-6-7(3)5-2;1-3-2;3*1-2/h4-6H,1-3H3;3H,1H2,2H3;3*1-2H3/b6-4-,7-5-;;;;
InChIKeyRPHOAVRFUOLMDJ-KPXKRBSFSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.46
LogP ≤ 56.80
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'}

Analyze ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-but-2-ene;ethane;(2Z,4Z)-3-methylhexa-2,4-diene
CID 142057667
(4Z,6E)-3,5-dimethylocta-2,4,6-triene
CID 144536479
ethane;N-[(1E,3Z)-2-methylpenta-1,3-dienyl]methanimine
CID 143747590
(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one
CID 144596817
(3Z,5Z,7E)-6-methylnona-1,3,5,7-tetraene
CID 144512529
ethane;(3E,5Z)-4-methylhepta-1,3,5-trien-2-amine
CID 143375975
ethane;(3E)-2-methylpenta-1,3-diene
CID 143682849
ethane;(3Z)-2-methylpenta-1,3-diene
CID 142023424
(4E)-4,6,6-trimethylhepta-2,4-diene
CID 177420463
(5Z)-3-methyl-4-[(Z)-prop-1-enyl]hepta-1,3,5-triene
CID 143367842
(Z)-but-2-ene;ethane;bis(prop-1-ene)
CID 144848347
ethane;bis(prop-1-ene)
CID 91426438

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene?
The IUPAC name of ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene (CID 142046723) is ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene.
What is the SMILES notation for ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene?
The canonical SMILES for ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene is C/C=C\C(C)=C/C.C=CC.CC.CC.CC.
What is the InChIKey of ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene?
The InChIKey is RPHOAVRFUOLMDJ-KPXKRBSFSA-N. The full InChI is InChI=1S/C7H12.C3H6.3C2H6/c1-4-6-7(3)5-2;1-3-2;3*1-2/h4-6H,1-3H3;3H,1H2,2H3;3*1-2H3/b6-4-,7-5-;;;;.
What are the key properties of ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene?
ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene has a molecular weight of 228.46 g/mol, XLogP of 6.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene is sourced from PubChem (CID 142046723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).