(2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride

C17H30ClNO — CID 54608101

IUPAC(2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride
SMILESCCCCCC/C=C1\CCC(CN2CCCC2)C1=O.Cl
InChIInChI=1S/C17H29NO.ClH/c1-2-3-4-5-6-9-15-10-11-16(17(15)19)14-18-12-7-8-13-18;/h9,16H,2-8,10-14H2,1H3;1H/b15-9+;
InChIKeyINFJGXMCBQDLQE-NSPIFIKESA-N
MW299.89 g/mol
LogP4.38
Rot. Bonds7

About (2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride

(2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride (PubChem CID 54608101) has the molecular formula C17H30ClNO and a molecular weight of 299.89 g/mol. Its IUPAC name is (2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride
PubChem CID54608101
Molecular FormulaC17H30ClNO
Molecular Weight299.89 g/mol
Exact Mass299.20
IUPAC Name(2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride
SMILESCCCCCC/C=C1\CCC(CN2CCCC2)C1=O.Cl
InChIInChI=1S/C17H29NO.ClH/c1-2-3-4-5-6-9-15-10-11-16(17(15)19)14-18-12-7-8-13-18;/h9,16H,2-8,10-14H2,1H3;1H/b15-9+;
InChIKeyINFJGXMCBQDLQE-NSPIFIKESA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.89
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride?
The IUPAC name of (2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride (CID 54608101) is (2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride.
What is the SMILES notation for (2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride?
The canonical SMILES for (2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride is CCCCCC/C=C1\CCC(CN2CCCC2)C1=O.Cl.
What is the InChIKey of (2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride?
The InChIKey is INFJGXMCBQDLQE-NSPIFIKESA-N. The full InChI is InChI=1S/C17H29NO.ClH/c1-2-3-4-5-6-9-15-10-11-16(17(15)19)14-18-12-7-8-13-18;/h9,16H,2-8,10-14H2,1H3;1H/b15-9+;.
What are the key properties of (2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride?
(2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride has a molecular weight of 299.89 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-heptylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride is sourced from PubChem (CID 54608101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).