[(1E)-3-methylbuta-1,3-dienyl] acetate

C7H10O2 — CID 10920518

IUPAC[(1E)-3-methylbuta-1,3-dienyl] acetate
SMILESC=C(C)/C=C/OC(C)=O
InChIInChI=1S/C7H10O2/c1-6(2)4-5-9-7(3)8/h4-5H,1H2,2-3H3/b5-4+
InChIKeyKRROLIZNADPOLD-SNAWJCMRSA-N
MW126.15 g/mol
LogP1.64
Rot. Bonds2

About [(1E)-3-methylbuta-1,3-dienyl] acetate

[(1E)-3-methylbuta-1,3-dienyl] acetate (PubChem CID 10920518) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is [(1E)-3-methylbuta-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1E)-3-methylbuta-1,3-dienyl] acetate
PubChem CID10920518
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name[(1E)-3-methylbuta-1,3-dienyl] acetate
SMILESC=C(C)/C=C/OC(C)=O
InChIInChI=1S/C7H10O2/c1-6(2)4-5-9-7(3)8/h4-5H,1H2,2-3H3/b5-4+
InChIKeyKRROLIZNADPOLD-SNAWJCMRSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,3-Butadienyl acetate
CID 15195
1,3-Butadienyl acetate, (1E)-
CID 5363433
1,3-Butadiene-1,4-diol, 2-methyl-, 1,4-diacetate
CID 104348
1,3-Butadienyl acetate, (1Z)-
CID 11286451
Pentenylacetate
CID 12480325
2-Methylbutenyl acetate
CID 15321786
Pent-1-enyl acetate
CID 53438372
1,1-Dimethyl-2-acetoxyethylene
CID 518958
trans-Propenyl acetate
CID 637917
1-Propen-1-ol, 1-acetate, (1Z)-
CID 643772
Cyclopenta-2,4-dien-1-ylidenemethyl acetate
CID 5324878
Butenyl acetate
CID 10148991

Frequently Asked Questions

What is the IUPAC name of [(1E)-3-methylbuta-1,3-dienyl] acetate?
The IUPAC name of [(1E)-3-methylbuta-1,3-dienyl] acetate (CID 10920518) is [(1E)-3-methylbuta-1,3-dienyl] acetate.
What is the SMILES notation for [(1E)-3-methylbuta-1,3-dienyl] acetate?
The canonical SMILES for [(1E)-3-methylbuta-1,3-dienyl] acetate is C=C(C)/C=C/OC(C)=O.
What is the InChIKey of [(1E)-3-methylbuta-1,3-dienyl] acetate?
The InChIKey is KRROLIZNADPOLD-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10O2/c1-6(2)4-5-9-7(3)8/h4-5H,1H2,2-3H3/b5-4+.
What are the key properties of [(1E)-3-methylbuta-1,3-dienyl] acetate?
[(1E)-3-methylbuta-1,3-dienyl] acetate has a molecular weight of 126.15 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-3-methylbuta-1,3-dienyl] acetate is sourced from PubChem (CID 10920518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).