ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate

C16H26O3 — CID 85300001

IUPACethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate
SMILESC=C(C)CCCC(C(=O)OCC)C(CC=O)C(=C)C
InChIInChI=1S/C16H26O3/c1-6-19-16(18)15(9-7-8-12(2)3)14(10-11-17)13(4)5/h11,14-15H,2,4,6-10H2,1,3,5H3
InChIKeyLQPJVNZCIUZBPF-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.69
Rot. Bonds10

About ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate

ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate (PubChem CID 85300001) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate.

Molecular Properties

Compound Nameethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate
PubChem CID85300001
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate
SMILESC=C(C)CCCC(C(=O)OCC)C(CC=O)C(=C)C
InChIInChI=1S/C16H26O3/c1-6-19-16(18)15(9-7-8-12(2)3)14(10-11-17)13(4)5/h11,14-15H,2,4,6-10H2,1,3,5H3
InChIKeyLQPJVNZCIUZBPF-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 14785825
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CID 73820219
methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate
CID 24778100
Ethyl 2-dec-9-enyldodec-11-enoate
CID 102509341
2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate
CID 102526105
Methyl 17-methyl-trans-4,5-methylenenonadecanoate
CID 129854162
Ethyl 3-ethenyl-2-methylundecanoate
CID 134916271
Ethyl 2-ethyldodec-11-enoate
CID 134916533
ethyl (4R)-4-formyl-2-methylideneoctanoate
CID 135005416
ethyl (4R)-4-formyl-2-methylidenedecanoate
CID 135006455
Ethyl 2-(4-ethyl-6-formylcyclohex-2-en-1-yl)acetate
CID 135040090
methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate
CID 146166187

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate?
The IUPAC name of ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate (CID 85300001) is ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate.
What is the SMILES notation for ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate?
The canonical SMILES for ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate is C=C(C)CCCC(C(=O)OCC)C(CC=O)C(=C)C.
What is the InChIKey of ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate?
The InChIKey is LQPJVNZCIUZBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-19-16(18)15(9-7-8-12(2)3)14(10-11-17)13(4)5/h11,14-15H,2,4,6-10H2,1,3,5H3.
What are the key properties of ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate?
ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate is sourced from PubChem (CID 85300001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).