ethane;2-ethoxy-3-methylbuta-1,3-diene

C9H18O — CID 144636668

IUPACethane;2-ethoxy-3-methylbuta-1,3-diene
SMILESC=C(C)C(=C)OCC.CC
InChIInChI=1S/C7H12O.C2H6/c1-5-8-7(4)6(2)3;1-2/h2,4-5H2,1,3H3;1-2H3
InChIKeyXXVOABXCLNDEGP-UHFFFAOYSA-N
MW142.24 g/mol
LogP3.14
Rot. Bonds3

About ethane;2-ethoxy-3-methylbuta-1,3-diene

ethane;2-ethoxy-3-methylbuta-1,3-diene (PubChem CID 144636668) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is ethane;2-ethoxy-3-methylbuta-1,3-diene.

Molecular Properties

Compound Nameethane;2-ethoxy-3-methylbuta-1,3-diene
PubChem CID144636668
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Nameethane;2-ethoxy-3-methylbuta-1,3-diene
SMILESC=C(C)C(=C)OCC.CC
InChIInChI=1S/C7H12O.C2H6/c1-5-8-7(4)6(2)3;1-2/h2,4-5H2,1,3H3;1-2H3
InChIKeyXXVOABXCLNDEGP-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;2-ethoxy-3-fluorobuta-1,3-diene
CID 176975991
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene
CID 145009677
2-chloro-3-ethoxybuta-1,3-diene
CID 102247502
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;methane
CID 159235789
copper(1+);1-ethoxyethenolate
CID 73187688
3-ethenyl-2-ethoxyhexa-1,3-diene
CID 123543199
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine
CID 163955629

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethoxy-3-methylbuta-1,3-diene?
The IUPAC name of ethane;2-ethoxy-3-methylbuta-1,3-diene (CID 144636668) is ethane;2-ethoxy-3-methylbuta-1,3-diene.
What is the SMILES notation for ethane;2-ethoxy-3-methylbuta-1,3-diene?
The canonical SMILES for ethane;2-ethoxy-3-methylbuta-1,3-diene is C=C(C)C(=C)OCC.CC.
What is the InChIKey of ethane;2-ethoxy-3-methylbuta-1,3-diene?
The InChIKey is XXVOABXCLNDEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C2H6/c1-5-8-7(4)6(2)3;1-2/h2,4-5H2,1,3H3;1-2H3.
What are the key properties of ethane;2-ethoxy-3-methylbuta-1,3-diene?
ethane;2-ethoxy-3-methylbuta-1,3-diene has a molecular weight of 142.24 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethoxy-3-methylbuta-1,3-diene is sourced from PubChem (CID 144636668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).