(3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate

C10H16O2 — CID 11105749

IUPAC(3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate
SMILESC=C(C)C(COC(C)=O)=C(C)C
InChIInChI=1S/C10H16O2/c1-7(2)10(8(3)4)6-12-9(5)11/h1,6H2,2-5H3
InChIKeyLDRYDRCGRXBYDM-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds3

About (3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate

(3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate (PubChem CID 11105749) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate.

Molecular Properties

Compound Name(3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate
PubChem CID11105749
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate
SMILESC=C(C)C(COC(C)=O)=C(C)C
InChIInChI=1S/C10H16O2/c1-7(2)10(8(3)4)6-12-9(5)11/h1,6H2,2-5H3
InChIKeyLDRYDRCGRXBYDM-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Piperitanate
CID 54275943
8-Ocimenyl acetate, (3Z,6E)-
CID 21967387
2-Penten-1-ol, 2-methyl-, acetate
CID 74606
3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10953862
3-[(1E)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10986587
2-Methylpent-2-en-1-yl acetate
CID 6365449
3-Methyl-2-pentenyl acetate
CID 6436886
3-Hexenyl 3-methylisocrotonate
CID 6436994
2,6-Dimethylocta-2,5,7-trien-1-yl acetate
CID 54275945
2-Hexen-1-ol, 5-methyl-2-(1-methylethyl)-, acetate
CID 6434276
2-Penten-1-ol, 3-methyl-, acetate, (Z)-
CID 6436887
(3Z)-3-Hexen-1-yl 3-methyl-2-butenoate
CID 20838768

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate?
The IUPAC name of (3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate (CID 11105749) is (3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate.
What is the SMILES notation for (3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate?
The canonical SMILES for (3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate is C=C(C)C(COC(C)=O)=C(C)C.
What is the InChIKey of (3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate?
The InChIKey is LDRYDRCGRXBYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)10(8(3)4)6-12-9(5)11/h1,6H2,2-5H3.
What are the key properties of (3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate?
(3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-prop-1-en-2-ylbut-2-enyl) acetate is sourced from PubChem (CID 11105749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).