ethyl (Z)-3,6,6-trimethylhept-2-enoate

C12H22O2 — CID 144647391

IUPACethyl (Z)-3,6,6-trimethylhept-2-enoate
SMILESCCOC(=O)/C=C(/C)CCC(C)(C)C
InChIInChI=1S/C12H22O2/c1-6-14-11(13)9-10(2)7-8-12(3,4)5/h9H,6-8H2,1-5H3/b10-9-
InChIKeyQNHLDRASGHMHSU-KTKRTIGZSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds4

About ethyl (Z)-3,6,6-trimethylhept-2-enoate

ethyl (Z)-3,6,6-trimethylhept-2-enoate (PubChem CID 144647391) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl (Z)-3,6,6-trimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3,6,6-trimethylhept-2-enoate
PubChem CID144647391
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl (Z)-3,6,6-trimethylhept-2-enoate
SMILESCCOC(=O)/C=C(/C)CCC(C)(C)C
InChIInChI=1S/C12H22O2/c1-6-14-11(13)9-10(2)7-8-12(3,4)5/h9H,6-8H2,1-5H3/b10-9-
InChIKeyQNHLDRASGHMHSU-KTKRTIGZSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3,6,6-trimethylhept-2-enoate?
The IUPAC name of ethyl (Z)-3,6,6-trimethylhept-2-enoate (CID 144647391) is ethyl (Z)-3,6,6-trimethylhept-2-enoate.
What is the SMILES notation for ethyl (Z)-3,6,6-trimethylhept-2-enoate?
The canonical SMILES for ethyl (Z)-3,6,6-trimethylhept-2-enoate is CCOC(=O)/C=C(/C)CCC(C)(C)C.
What is the InChIKey of ethyl (Z)-3,6,6-trimethylhept-2-enoate?
The InChIKey is QNHLDRASGHMHSU-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-14-11(13)9-10(2)7-8-12(3,4)5/h9H,6-8H2,1-5H3/b10-9-.
What are the key properties of ethyl (Z)-3,6,6-trimethylhept-2-enoate?
ethyl (Z)-3,6,6-trimethylhept-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3,6,6-trimethylhept-2-enoate is sourced from PubChem (CID 144647391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).