methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate

C13H18O5 — CID 10848530

IUPACmethoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate
SMILESC=CCCCCC(=O)C1(C(=O)OC(=O)OC)CC1
InChIInChI=1S/C13H18O5/c1-3-4-5-6-7-10(14)13(8-9-13)11(15)18-12(16)17-2/h3H,1,4-9H2,2H3
InChIKeyIZGHMFLGGJMIIO-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.39
Rot. Bonds7

About methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate

methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate (PubChem CID 10848530) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate
PubChem CID10848530
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate
SMILESC=CCCCCC(=O)C1(C(=O)OC(=O)OC)CC1
InChIInChI=1S/C13H18O5/c1-3-4-5-6-7-10(14)13(8-9-13)11(15)18-12(16)17-2/h3H,1,4-9H2,2H3
InChIKeyIZGHMFLGGJMIIO-UHFFFAOYSA-N
XLogP2.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethylcyclopentyl)oct-7-en-1-one
CID 107011252
methyl 2-oxoundec-10-enoate
CID 163362437
1,1-dimethoxyhept-6-en-2-one
CID 79492734
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
2-methoxyocta-1,7-diene
CID 16726270
1-(2-methylpyrrolidin-2-yl)oct-7-en-1-one
CID 107010897
methyl 2-diazoundec-10-enoate
CID 85085698
1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one
CID 107010976
1-(1-hydroxycycloheptyl)hex-5-en-1-one
CID 103450126
1-(methoxymethoxy)oct-7-en-2-one
CID 101480489
but-3-enyl hept-6-enoate
CID 86101121
methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate
CID 134979438

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate?
The IUPAC name of methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate (CID 10848530) is methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate.
What is the SMILES notation for methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate?
The canonical SMILES for methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate is C=CCCCCC(=O)C1(C(=O)OC(=O)OC)CC1.
What is the InChIKey of methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate?
The InChIKey is IZGHMFLGGJMIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-4-5-6-7-10(14)13(8-9-13)11(15)18-12(16)17-2/h3H,1,4-9H2,2H3.
What are the key properties of methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate?
methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate is sourced from PubChem (CID 10848530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).