[(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate

C12H20O2 — CID 102405006

IUPAC[(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate
SMILESC=C(/C=C/CCC)OC(=O)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-6-7-8-9-10(2)14-11(13)12(3,4)5/h8-9H,2,6-7H2,1,3-5H3/b9-8+
InChIKeyNFHXZFUAHNCMFB-CMDGGOBGSA-N
MW196.29 g/mol
LogP3.45
Rot. Bonds4

About [(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate

[(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate (PubChem CID 102405006) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate
PubChem CID102405006
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate
SMILESC=C(/C=C/CCC)OC(=O)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-6-7-8-9-10(2)14-11(13)12(3,4)5/h8-9H,2,6-7H2,1,3-5H3/b9-8+
InChIKeyNFHXZFUAHNCMFB-CMDGGOBGSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.45
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

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carboxy hex-2-enoate
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acetic acid;(3Z)-2-methylhepta-1,3-diene;propane
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docosakis(hex-2-enoic acid);phosphane
CID 174896095
(3E)-2-methylhepta-1,3-diene
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2-methylhepta-1,3-diene
CID 54310621
hex-2-enamide;2-methylprop-2-enamide
CID 174909220
2,2-dimethyldec-6-en-5-one
CID 141426644
2,2-diethyl-3-oxooct-4-enal
CID 57094676
(Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid
CID 88671103

Frequently Asked Questions

What is the IUPAC name of [(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate (CID 102405006) is [(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate is C=C(/C=C/CCC)OC(=O)C(C)(C)C.
What is the InChIKey of [(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate?
The InChIKey is NFHXZFUAHNCMFB-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-7-8-9-10(2)14-11(13)12(3,4)5/h8-9H,2,6-7H2,1,3-5H3/b9-8+.
What are the key properties of [(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate?
[(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate has a molecular weight of 196.29 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102405006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).