heptyl 1-prop-2-enoylpiperidine-4-carboxylate

C16H27NO3 — CID 91692761

IUPACheptyl 1-prop-2-enoylpiperidine-4-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)OCCCCCCC)CC1
InChIInChI=1S/C16H27NO3/c1-3-5-6-7-8-13-20-16(19)14-9-11-17(12-10-14)15(18)4-2/h4,14H,2-3,5-13H2,1H3
InChIKeyDKPWFWGUDABMQP-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.92
Rot. Bonds8

About heptyl 1-prop-2-enoylpiperidine-4-carboxylate

heptyl 1-prop-2-enoylpiperidine-4-carboxylate (PubChem CID 91692761) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is heptyl 1-prop-2-enoylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameheptyl 1-prop-2-enoylpiperidine-4-carboxylate
PubChem CID91692761
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nameheptyl 1-prop-2-enoylpiperidine-4-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)OCCCCCCC)CC1
InChIInChI=1S/C16H27NO3/c1-3-5-6-7-8-13-20-16(19)14-9-11-17(12-10-14)15(18)4-2/h4,14H,2-3,5-13H2,1H3
InChIKeyDKPWFWGUDABMQP-UHFFFAOYSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptyl 1-prop-2-enoylpiperidine-4-carboxylate?
The IUPAC name of heptyl 1-prop-2-enoylpiperidine-4-carboxylate (CID 91692761) is heptyl 1-prop-2-enoylpiperidine-4-carboxylate.
What is the SMILES notation for heptyl 1-prop-2-enoylpiperidine-4-carboxylate?
The canonical SMILES for heptyl 1-prop-2-enoylpiperidine-4-carboxylate is C=CC(=O)N1CCC(C(=O)OCCCCCCC)CC1.
What is the InChIKey of heptyl 1-prop-2-enoylpiperidine-4-carboxylate?
The InChIKey is DKPWFWGUDABMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-5-6-7-8-13-20-16(19)14-9-11-17(12-10-14)15(18)4-2/h4,14H,2-3,5-13H2,1H3.
What are the key properties of heptyl 1-prop-2-enoylpiperidine-4-carboxylate?
heptyl 1-prop-2-enoylpiperidine-4-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-prop-2-enoylpiperidine-4-carboxylate is sourced from PubChem (CID 91692761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).