(E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol

C21H37NO2 — CID 141415995

IUPAC(E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCCN1CCCCCCCO
InChIInChI=1S/C21H37NO2/c1-3-4-8-12-19(2)21(24)15-14-20-13-11-17-22(20)16-9-6-5-7-10-18-23/h14-15,19-21,23-24H,3,5-7,9-13,16-18H2,1-2H3/b15-14+/t19-,20+,21+/m0/s1
InChIKeyJIWCCCBHTBGCGY-NRSPHGDISA-N
MW335.53 g/mol
LogP3.75
Rot. Bonds11

About (E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol

(E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol (PubChem CID 141415995) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is (E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol.

Molecular Properties

Compound Name(E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol
PubChem CID141415995
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name(E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCCN1CCCCCCCO
InChIInChI=1S/C21H37NO2/c1-3-4-8-12-19(2)21(24)15-14-20-13-11-17-22(20)16-9-6-5-7-10-18-23/h14-15,19-21,23-24H,3,5-7,9-13,16-18H2,1-2H3/b15-14+/t19-,20+,21+/m0/s1
InChIKeyJIWCCCBHTBGCGY-NRSPHGDISA-N
XLogP3.75
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol?
The IUPAC name of (E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol (CID 141415995) is (E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol.
What is the SMILES notation for (E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol?
The canonical SMILES for (E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol is CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCCN1CCCCCCCO.
What is the InChIKey of (E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol?
The InChIKey is JIWCCCBHTBGCGY-NRSPHGDISA-N. The full InChI is InChI=1S/C21H37NO2/c1-3-4-8-12-19(2)21(24)15-14-20-13-11-17-22(20)16-9-6-5-7-10-18-23/h14-15,19-21,23-24H,3,5-7,9-13,16-18H2,1-2H3/b15-14+/t19-,20+,21+/m0/s1.
What are the key properties of (E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol?
(E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol has a molecular weight of 335.53 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4S)-1-[(2R)-1-(7-hydroxyheptyl)pyrrolidin-2-yl]-4-methylnon-1-en-6-yn-3-ol is sourced from PubChem (CID 141415995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).