methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate

C16H27NO3 — CID 130305899

IUPACmethyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate
SMILESC=CCCCCCNC(=O)C1CC(C)CC1C(=O)OC
InChIInChI=1S/C16H27NO3/c1-4-5-6-7-8-9-17-15(18)13-10-12(2)11-14(13)16(19)20-3/h4,12-14H,1,5-11H2,2-3H3,(H,17,18)
InChIKeyHCUJDXLMYPOROQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.68
Rot. Bonds8

About methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate

methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate (PubChem CID 130305899) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate
PubChem CID130305899
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Namemethyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate
SMILESC=CCCCCCNC(=O)C1CC(C)CC1C(=O)OC
InChIInChI=1S/C16H27NO3/c1-4-5-6-7-8-9-17-15(18)13-10-12(2)11-14(13)16(19)20-3/h4,12-14H,1,5-11H2,2-3H3,(H,17,18)
InChIKeyHCUJDXLMYPOROQ-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate (CID 130305899) is methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate is C=CCCCCCNC(=O)C1CC(C)CC1C(=O)OC.
What is the InChIKey of methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate?
The InChIKey is HCUJDXLMYPOROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-5-6-7-8-9-17-15(18)13-10-12(2)11-14(13)16(19)20-3/h4,12-14H,1,5-11H2,2-3H3,(H,17,18).
What are the key properties of methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate?
methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 130305899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).