ethyl 4,4-dimethylhex-5-enoate

C10H18O2 — CID 15535282

IUPACethyl 4,4-dimethylhex-5-enoate
SMILESC=CC(C)(C)CCC(=O)OCC
InChIInChI=1S/C10H18O2/c1-5-10(3,4)8-7-9(11)12-6-2/h5H,1,6-8H2,2-4H3
InChIKeyXBPRPVZZXSBQQB-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds5

About ethyl 4,4-dimethylhex-5-enoate

ethyl 4,4-dimethylhex-5-enoate (PubChem CID 15535282) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl 4,4-dimethylhex-5-enoate.

Molecular Properties

Compound Nameethyl 4,4-dimethylhex-5-enoate
PubChem CID15535282
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl 4,4-dimethylhex-5-enoate
SMILESC=CC(C)(C)CCC(=O)OCC
InChIInChI=1S/C10H18O2/c1-5-10(3,4)8-7-9(11)12-6-2/h5H,1,6-8H2,2-4H3
InChIKeyXBPRPVZZXSBQQB-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
Ethyl 3,3-dimethylpent-4-enoate
CID 82262
Ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate
CID 71382421
Ethyl 2,2-dimethylhex-5-enoate
CID 14906730
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
3-(3,4,4-Trimethylpenta-1,2-dienyl)oxan-2-one
CID 134995276
[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
CID 162414519
5-Hexenoic acid, 3-methyl-, ethyl ester
CID 10866583
Methyl 4,4-dimethylhex-5-enoate
CID 12589761
Ethyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 12624745
Methyl 3,3-dimethylhex-5-enoate
CID 12676513
Ethyl 2,2-diethylpent-4-enoate
CID 12728705

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethylhex-5-enoate?
The IUPAC name of ethyl 4,4-dimethylhex-5-enoate (CID 15535282) is ethyl 4,4-dimethylhex-5-enoate.
What is the SMILES notation for ethyl 4,4-dimethylhex-5-enoate?
The canonical SMILES for ethyl 4,4-dimethylhex-5-enoate is C=CC(C)(C)CCC(=O)OCC.
What is the InChIKey of ethyl 4,4-dimethylhex-5-enoate?
The InChIKey is XBPRPVZZXSBQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-10(3,4)8-7-9(11)12-6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of ethyl 4,4-dimethylhex-5-enoate?
ethyl 4,4-dimethylhex-5-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethylhex-5-enoate is sourced from PubChem (CID 15535282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).