(E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine

C23H46N2O — CID 172785883

IUPAC(E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCC/C=C/C(N)=O.CCCN
InChIInChI=1S/C20H37NO.C3H9N/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22;1-2-3-4/h11,17-19H,2-10,12-16H2,1H3,(H2,21,22);2-4H2,1H3/b17-11+;/t18-,19-;/m0./s1
InChIKeyOWPFNQLWTMJIEO-NDXZRRCTSA-N
MW366.63 g/mol
LogP6.11
Rot. Bonds14

About (E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine

(E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine (PubChem CID 172785883) has the molecular formula C23H46N2O and a molecular weight of 366.63 g/mol. Its IUPAC name is (E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine.

Molecular Properties

Compound Name(E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine
PubChem CID172785883
Molecular FormulaC23H46N2O
Molecular Weight366.63 g/mol
Exact Mass366.36
IUPAC Name(E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCC/C=C/C(N)=O.CCCN
InChIInChI=1S/C20H37NO.C3H9N/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22;1-2-3-4/h11,17-19H,2-10,12-16H2,1H3,(H2,21,22);2-4H2,1H3/b17-11+;/t18-,19-;/m0./s1
InChIKeyOWPFNQLWTMJIEO-NDXZRRCTSA-N
XLogP6.11
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 56.11
H-Bond Donors ≤ 52
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'}

Analyze (E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine with MolForge

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Related Compounds

(Z)-non-2-enamide
CID 97047009
docosa-2,13-dienamide
CID 91597038
trideca-2,6-dienamide
CID 163862607
8-[(1S,2S)-2-octylcyclopentyl]oct-2-en-1-ol
CID 54030734
7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181
magnesium bis(2-[5-[(1R,2S)-2-octylcyclopentyl]pent-2-enylidene]dec-3-enoate)
CID 88823516
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
formic acid;1-heptyl-2-octylcyclopentane;methane
CID 158445851
2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride
CID 175579587
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine?
The IUPAC name of (E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine (CID 172785883) is (E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine.
What is the SMILES notation for (E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine?
The canonical SMILES for (E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine is CCCCCCCC[C@H]1CCC[C@@H]1CCCC/C=C/C(N)=O.CCCN.
What is the InChIKey of (E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine?
The InChIKey is OWPFNQLWTMJIEO-NDXZRRCTSA-N. The full InChI is InChI=1S/C20H37NO.C3H9N/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22;1-2-3-4/h11,17-19H,2-10,12-16H2,1H3,(H2,21,22);2-4H2,1H3/b17-11+;/t18-,19-;/m0./s1.
What are the key properties of (E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine?
(E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine has a molecular weight of 366.63 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine is sourced from PubChem (CID 172785883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).