methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate

C16H27NO3 — CID 126657829

IUPACmethyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate
SMILESC=CCCCCN(C)C(=O)C1CC(C)CC1C(=O)OC
InChIInChI=1S/C16H27NO3/c1-5-6-7-8-9-17(3)15(18)13-10-12(2)11-14(13)16(19)20-4/h5,12-14H,1,6-11H2,2-4H3
InChIKeyNXQCDOSNAYUUME-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.64
Rot. Bonds7

About methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate

methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate (PubChem CID 126657829) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate
PubChem CID126657829
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Namemethyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate
SMILESC=CCCCCN(C)C(=O)C1CC(C)CC1C(=O)OC
InChIInChI=1S/C16H27NO3/c1-5-6-7-8-9-17(3)15(18)13-10-12(2)11-14(13)16(19)20-4/h5,12-14H,1,6-11H2,2-4H3
InChIKeyNXQCDOSNAYUUME-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
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-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate (CID 126657829) is methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate is C=CCCCCN(C)C(=O)C1CC(C)CC1C(=O)OC.
What is the InChIKey of methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate?
The InChIKey is NXQCDOSNAYUUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-6-7-8-9-17(3)15(18)13-10-12(2)11-14(13)16(19)20-4/h5,12-14H,1,6-11H2,2-4H3.
What are the key properties of methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate?
methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 126657829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).