ethyl 3,3-dimethyloct-7-enoate

C12H22O2 — CID 549567

IUPACethyl 3,3-dimethyloct-7-enoate
SMILESC=CCCCC(C)(C)CC(=O)OCC
InChIInChI=1S/C12H22O2/c1-5-7-8-9-12(3,4)10-11(13)14-6-2/h5H,1,6-10H2,2-4H3
InChIKeyVABJZTBMGUWFHS-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

About ethyl 3,3-dimethyloct-7-enoate

ethyl 3,3-dimethyloct-7-enoate (PubChem CID 549567) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 3,3-dimethyloct-7-enoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyloct-7-enoate
PubChem CID549567
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 3,3-dimethyloct-7-enoate
SMILESC=CCCCC(C)(C)CC(=O)OCC
InChIInChI=1S/C12H22O2/c1-5-7-8-9-12(3,4)10-11(13)14-6-2/h5H,1,6-10H2,2-4H3
InChIKeyVABJZTBMGUWFHS-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
Ethyl 9-decenoate
CID 522255
Isobutyl 10-undecenoate
CID 79457
Hexanoic acid, methyl-, 2-propen-1-yl ester
CID 109507
Ethyl 7-octenoate
CID 544127
Oxacyclopentadec-10-en-2-one, 13-methyl-
CID 56842685
Butyl dec-9-enoate
CID 17825102
Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Propyl undec-10-enoate
CID 548339
Ethyl 8-nonenoate
CID 37085

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyloct-7-enoate?
The IUPAC name of ethyl 3,3-dimethyloct-7-enoate (CID 549567) is ethyl 3,3-dimethyloct-7-enoate.
What is the SMILES notation for ethyl 3,3-dimethyloct-7-enoate?
The canonical SMILES for ethyl 3,3-dimethyloct-7-enoate is C=CCCCC(C)(C)CC(=O)OCC.
What is the InChIKey of ethyl 3,3-dimethyloct-7-enoate?
The InChIKey is VABJZTBMGUWFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-7-8-9-12(3,4)10-11(13)14-6-2/h5H,1,6-10H2,2-4H3.
What are the key properties of ethyl 3,3-dimethyloct-7-enoate?
ethyl 3,3-dimethyloct-7-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyloct-7-enoate is sourced from PubChem (CID 549567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).