3,3-dimethyl-1-prop-2-enoxybut-1-ene

C9H16O — CID 134840432

IUPAC3,3-dimethyl-1-prop-2-enoxybut-1-ene
SMILESC=CCOC=CC(C)(C)C
InChIInChI=1S/C9H16O/c1-5-7-10-8-6-9(2,3)4/h5-6,8H,1,7H2,2-4H3
InChIKeyWWYVGQXPBRIWMY-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.75
Rot. Bonds3

About 3,3-dimethyl-1-prop-2-enoxybut-1-ene

3,3-dimethyl-1-prop-2-enoxybut-1-ene (PubChem CID 134840432) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3,3-dimethyl-1-prop-2-enoxybut-1-ene.

Molecular Properties

Compound Name3,3-dimethyl-1-prop-2-enoxybut-1-ene
PubChem CID134840432
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3,3-dimethyl-1-prop-2-enoxybut-1-ene
SMILESC=CCOC=CC(C)(C)C
InChIInChI=1S/C9H16O/c1-5-7-10-8-6-9(2,3)4/h5-6,8H,1,7H2,2-4H3
InChIKeyWWYVGQXPBRIWMY-UHFFFAOYSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-Dimethylbut-1-enoxy)-3,3-dimethylbut-1-ene
CID 57202046
cis-(3,3-Dimethyl-1-butenyl) ethyl ether
CID 5462966
1-[(E)-but-1-enoxy]-3-methylbut-2-ene
CID 10582873
(E)-1-ethenoxy-4,4-dimethylpent-2-ene
CID 10975579
1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene
CID 12986854
1-But-3-en-2-yloxybut-1-ene
CID 91383727
1-[(E)-but-2-enoxy]-3,3-dimethylbut-1-ene
CID 134859181
1-Ethoxy-3,3-dimethylbut-1-ene
CID 140453
1-Prop-2-enoxybut-1-ene
CID 225374
Ether, 3,3-dimethyl-1-butenyl ethyl
CID 5462937
(E)-1-prop-2-enoxybut-1-ene
CID 5883078
3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene
CID 11332569

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-prop-2-enoxybut-1-ene?
The IUPAC name of 3,3-dimethyl-1-prop-2-enoxybut-1-ene (CID 134840432) is 3,3-dimethyl-1-prop-2-enoxybut-1-ene.
What is the SMILES notation for 3,3-dimethyl-1-prop-2-enoxybut-1-ene?
The canonical SMILES for 3,3-dimethyl-1-prop-2-enoxybut-1-ene is C=CCOC=CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-prop-2-enoxybut-1-ene?
The InChIKey is WWYVGQXPBRIWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-5-7-10-8-6-9(2,3)4/h5-6,8H,1,7H2,2-4H3.
What are the key properties of 3,3-dimethyl-1-prop-2-enoxybut-1-ene?
3,3-dimethyl-1-prop-2-enoxybut-1-ene has a molecular weight of 140.23 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-prop-2-enoxybut-1-ene is sourced from PubChem (CID 134840432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).