ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene

C18H36 — CID 145156103

IUPACethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene
SMILESC=C(C)/C(C)=C(/C)CC.C=CC(=C)C.CC.CC
InChIInChI=1S/C9H16.C5H8.2C2H6/c1-6-8(4)9(5)7(2)3;1-4-5(2)3;2*1-2/h2,6H2,1,3-5H3;4H,1-2H2,3H3;2*1-2H3/b9-8-;;;
InChIKeyQRACTRZLNOXDQM-DQNNFYOXSA-N
MW252.49 g/mol
LogP7.11
Rot. Bonds3

About ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene

ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene (PubChem CID 145156103) has the molecular formula C18H36 and a molecular weight of 252.49 g/mol. Its IUPAC name is ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene.

Molecular Properties

Compound Nameethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene
PubChem CID145156103
Molecular FormulaC18H36
Molecular Weight252.49 g/mol
Exact Mass252.28
IUPAC Nameethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene
SMILESC=C(C)/C(C)=C(/C)CC.C=CC(=C)C.CC.CC
InChIInChI=1S/C9H16.C5H8.2C2H6/c1-6-8(4)9(5)7(2)3;1-4-5(2)3;2*1-2/h2,6H2,1,3-5H3;4H,1-2H2,3H3;2*1-2H3/b9-8-;;;
InChIKeyQRACTRZLNOXDQM-DQNNFYOXSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.49
LogP ≤ 57.11
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

2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
ethene;(3E)-3-ethenyl-2,4-dimethylhexa-1,3-diene
CID 163367523
buta-1,3-diene;2,3-dimethylbuta-1,3-diene;2-methylbuta-1,3-diene
CID 163756056
bis(buta-1,3-diene);2-methylbuta-1,3-diene
CID 161391360
but-1-ene;2-methylbut-1-ene
CID 90770104
2-methylbuta-1,3-diene;penta-1,4-diene
CID 22568286
(3E,4Z)-3-ethylidene-4,5-dimethylhepta-1,4-dien-2-ol
CID 126639403
2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene
CID 173437307
2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene
CID 173395749
3,3-dimethylpentane;bis(2-methylbuta-1,3-diene)
CID 160814683
2-methylbuta-1,3-diene;2-methylpropane
CID 19064095
methoxymethane;2-methylbuta-1,3-diene
CID 159763877

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene?
The IUPAC name of ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene (CID 145156103) is ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene.
What is the SMILES notation for ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene?
The canonical SMILES for ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene is C=C(C)/C(C)=C(/C)CC.C=CC(=C)C.CC.CC.
What is the InChIKey of ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene?
The InChIKey is QRACTRZLNOXDQM-DQNNFYOXSA-N. The full InChI is InChI=1S/C9H16.C5H8.2C2H6/c1-6-8(4)9(5)7(2)3;1-4-5(2)3;2*1-2/h2,6H2,1,3-5H3;4H,1-2H2,3H3;2*1-2H3/b9-8-;;;.
What are the key properties of ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene?
ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene has a molecular weight of 252.49 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbuta-1,3-diene;(3Z)-2,3,4-trimethylhexa-1,3-diene is sourced from PubChem (CID 145156103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).