(2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one

C19H29NO — CID 167081844

IUPAC(2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one
SMILESC=C(/C=C\C=C/C)[C@@]1(N2CCC(C)C2C)CCCCC1=O
InChIInChI=1S/C19H29NO/c1-5-6-7-10-16(3)19(13-9-8-11-18(19)21)20-14-12-15(2)17(20)4/h5-7,10,15,17H,3,8-9,11-14H2,1-2,4H3/b6-5-,10-7-/t15?,17?,19-/m0/s1
InChIKeyAYHNFXTWHPPNSY-ISIAHHQOSA-N
MW287.45 g/mol
LogP4.29
Rot. Bonds4

About (2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one

(2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one (PubChem CID 167081844) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one
PubChem CID167081844
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one
SMILESC=C(/C=C\C=C/C)[C@@]1(N2CCC(C)C2C)CCCCC1=O
InChIInChI=1S/C19H29NO/c1-5-6-7-10-16(3)19(13-9-8-11-18(19)21)20-14-12-15(2)17(20)4/h5-7,10,15,17H,3,8-9,11-14H2,1-2,4H3/b6-5-,10-7-/t15?,17?,19-/m0/s1
InChIKeyAYHNFXTWHPPNSY-ISIAHHQOSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one (CID 167081844) is (2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one is C=C(/C=C\C=C/C)[C@@]1(N2CCC(C)C2C)CCCCC1=O.
What is the InChIKey of (2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one?
The InChIKey is AYHNFXTWHPPNSY-ISIAHHQOSA-N. The full InChI is InChI=1S/C19H29NO/c1-5-6-7-10-16(3)19(13-9-8-11-18(19)21)20-14-12-15(2)17(20)4/h5-7,10,15,17H,3,8-9,11-14H2,1-2,4H3/b6-5-,10-7-/t15?,17?,19-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one?
(2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one has a molecular weight of 287.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one is sourced from PubChem (CID 167081844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).