dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate

C17H26O5 — CID 21328860

IUPACdimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCC(C)(C)C(=O)/C=C/C1CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H26O5/c1-6-7-10-16(2,3)13(18)9-8-12-11-17(12,14(19)21-4)15(20)22-5/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+
InChIKeyIOUMAJDQFPUUDH-CMDGGOBGSA-N
MW310.39 g/mol
LogP2.68
Rot. Bonds8

About dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 21328860) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID21328860
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namedimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCC(C)(C)C(=O)/C=C/C1CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H26O5/c1-6-7-10-16(2,3)13(18)9-8-12-11-17(12,14(19)21-4)15(20)22-5/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+
InChIKeyIOUMAJDQFPUUDH-CMDGGOBGSA-N
XLogP2.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E)-dodec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143482
dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143483
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
diethyl 2-[3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 54277252
methyl 2-methoxy-2-methylhexanoate
CID 91619299
methyl (3R)-3-butyl-5-(2,2-dimethylpropyl)piperidine-3-carboxylate;molecular hydrogen
CID 178134303
methyl 2-butyl-2-formylcyclopropane-1-carboxylate
CID 134922593
N,2,2-trimethylhexanamide
CID 87705334
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid
CID 18598397
tert-butyl-[1-methoxycarbonyl-3-(2-tributylstannylethenyl)cyclopentyl]carbamic acid
CID 67660305
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate (CID 21328860) is dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate is CCCCC(C)(C)C(=O)/C=C/C1CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is IOUMAJDQFPUUDH-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H26O5/c1-6-7-10-16(2,3)13(18)9-8-12-11-17(12,14(19)21-4)15(20)22-5/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+.
What are the key properties of dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 21328860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).