ethane;2-methylhexa-1,5-diene;molecular hydrogen

C9H20 — CID 144513072

IUPACethane;2-methylhexa-1,5-diene;molecular hydrogen
SMILESC=CCCC(=C)C.CC.[H][H]
InChIInChI=1S/C7H12.C2H6.H2/c1-4-5-6-7(2)3;1-2;/h4H,1-2,5-6H2,3H3;1-2H3;1H
InChIKeyKMJBQXRPFGRJOY-UHFFFAOYSA-N
MW128.26 g/mol
LogP3.80
Rot. Bonds3

About ethane;2-methylhexa-1,5-diene;molecular hydrogen

ethane;2-methylhexa-1,5-diene;molecular hydrogen (PubChem CID 144513072) has the molecular formula C9H20 and a molecular weight of 128.26 g/mol. Its IUPAC name is ethane;2-methylhexa-1,5-diene;molecular hydrogen.

Molecular Properties

Compound Nameethane;2-methylhexa-1,5-diene;molecular hydrogen
PubChem CID144513072
Molecular FormulaC9H20
Molecular Weight128.26 g/mol
Exact Mass128.16
IUPAC Nameethane;2-methylhexa-1,5-diene;molecular hydrogen
SMILESC=CCCC(=C)C.CC.[H][H]
InChIInChI=1S/C7H12.C2H6.H2/c1-4-5-6-7(2)3;1-2;/h4H,1-2,5-6H2,3H3;1-2H3;1H
InChIKeyKMJBQXRPFGRJOY-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.26
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyldeca-1,5,9-triene
CID 163214311
2-methyl-4-methylideneocta-1,7-diene
CID 140752999
ethane;(5Z)-5-methylhepta-1,5-diene
CID 142997772
ethane;(5E)-2-methylhepta-1,5-diene
CID 143084582
ethane;5-methylideneoct-1-ene;2-methylprop-1-ene
CID 142462861
hexa-1,5-dien-2-ol
CID 71321875
2,5,5-trimethylnona-1,8-diene
CID 59085403
5-methylhepta-1,5-diene
CID 54049787
ethane;(5Z)-5-methylocta-1,5-diene
CID 155705867
5-methylidenehept-1-ene
CID 54202269
ethane;ethene;2-methylprop-1-ene;pent-1-ene
CID 172567576
ethane;N-fluoro-N-methylhexa-1,5-dien-2-amine
CID 162360697

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylhexa-1,5-diene;molecular hydrogen?
The IUPAC name of ethane;2-methylhexa-1,5-diene;molecular hydrogen (CID 144513072) is ethane;2-methylhexa-1,5-diene;molecular hydrogen.
What is the SMILES notation for ethane;2-methylhexa-1,5-diene;molecular hydrogen?
The canonical SMILES for ethane;2-methylhexa-1,5-diene;molecular hydrogen is C=CCCC(=C)C.CC.[H][H].
What is the InChIKey of ethane;2-methylhexa-1,5-diene;molecular hydrogen?
The InChIKey is KMJBQXRPFGRJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C2H6.H2/c1-4-5-6-7(2)3;1-2;/h4H,1-2,5-6H2,3H3;1-2H3;1H.
What are the key properties of ethane;2-methylhexa-1,5-diene;molecular hydrogen?
ethane;2-methylhexa-1,5-diene;molecular hydrogen has a molecular weight of 128.26 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylhexa-1,5-diene;molecular hydrogen is sourced from PubChem (CID 144513072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).