ethyl (Z)-5,5-dimethylhex-3-enoate

C10H18O2 — CID 134988015

IUPACethyl (Z)-5,5-dimethylhex-3-enoate
SMILESCCOC(=O)C/C=C\C(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-12-9(11)7-6-8-10(2,3)4/h6,8H,5,7H2,1-4H3/b8-6-
InChIKeyNHISWROUFMFVJD-VURMDHGXSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds3

About ethyl (Z)-5,5-dimethylhex-3-enoate

ethyl (Z)-5,5-dimethylhex-3-enoate (PubChem CID 134988015) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl (Z)-5,5-dimethylhex-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-5,5-dimethylhex-3-enoate
PubChem CID134988015
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl (Z)-5,5-dimethylhex-3-enoate
SMILESCCOC(=O)C/C=C\C(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-12-9(11)7-6-8-10(2,3)4/h6,8H,5,7H2,1-4H3/b8-6-
InChIKeyNHISWROUFMFVJD-VURMDHGXSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5,5-dimethylhex-3-enoate?
The IUPAC name of ethyl (Z)-5,5-dimethylhex-3-enoate (CID 134988015) is ethyl (Z)-5,5-dimethylhex-3-enoate.
What is the SMILES notation for ethyl (Z)-5,5-dimethylhex-3-enoate?
The canonical SMILES for ethyl (Z)-5,5-dimethylhex-3-enoate is CCOC(=O)C/C=C\C(C)(C)C.
What is the InChIKey of ethyl (Z)-5,5-dimethylhex-3-enoate?
The InChIKey is NHISWROUFMFVJD-VURMDHGXSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-12-9(11)7-6-8-10(2,3)4/h6,8H,5,7H2,1-4H3/b8-6-.
What are the key properties of ethyl (Z)-5,5-dimethylhex-3-enoate?
ethyl (Z)-5,5-dimethylhex-3-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5,5-dimethylhex-3-enoate is sourced from PubChem (CID 134988015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).