acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene

C21H52N2O3 — CID 142058993

IUPACacetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene
SMILESC.C=CC.CC.CC.CC(=O)O.CC(C)C[C@H](O)CC1CCCN1.CN
InChIInChI=1S/C10H21NO.C3H6.C2H4O2.2C2H6.CH5N.CH4/c1-8(2)6-10(12)7-9-4-3-5-11-9;1-3-2;1-2(3)4;3*1-2;/h8-12H,3-7H2,1-2H3;3H,1H2,2H3;1H3,(H,3,4);2*1-2H3;2H2,1H3;1H4/t9?,10-;;;;;;/m0....../s1
InChIKeyOOCDSROAAVDOJE-IZRJKUKDSA-N
MW380.66 g/mol
LogP5.08
Rot. Bonds4

About acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene

acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene (PubChem CID 142058993) has the molecular formula C21H52N2O3 and a molecular weight of 380.66 g/mol. Its IUPAC name is acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene.

Molecular Properties

Compound Nameacetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene
PubChem CID142058993
Molecular FormulaC21H52N2O3
Molecular Weight380.66 g/mol
Exact Mass380.40
IUPAC Nameacetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene
SMILESC.C=CC.CC.CC.CC(=O)O.CC(C)C[C@H](O)CC1CCCN1.CN
InChIInChI=1S/C10H21NO.C3H6.C2H4O2.2C2H6.CH5N.CH4/c1-8(2)6-10(12)7-9-4-3-5-11-9;1-3-2;1-2(3)4;3*1-2;/h8-12H,3-7H2,1-2H3;3H,1H2,2H3;1H3,(H,3,4);2*1-2H3;2H2,1H3;1H4/t9?,10-;;;;;;/m0....../s1
InChIKeyOOCDSROAAVDOJE-IZRJKUKDSA-N
XLogP5.08
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-(2-methylpropyl)pyrrolidine
CID 178163364
acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol
CID 142059097
ethane;1-pyrrolidin-2-ylpropan-2-ol
CID 145416338
(2S)-2-(2-methylpropyl)pyrrolidine;molecular hydrogen
CID 142042486
N,N,4-trimethyl-1-pyrrolidin-2-ylpentan-2-amine
CID 116906639
3-pyrrolidin-2-ylpropane-1,2-diol
CID 67326252
3-methyl-1-pyrrolidin-2-ylbutan-2-ol
CID 105430823
1-pyrrolidin-2-ylpentan-2-ol
CID 90756268
(2S)-3-methyl-1-[(2R)-pyrrolidin-2-yl]butan-2-amine
CID 59058691
1-amino-2-pyrrolidin-2-ylethanol
CID 155698617
2-amino-3-pyrrolidin-2-ylpropanoic acid
CID 67340597
2-(1-pyrrolidin-2-ylpropan-2-ylamino)acetamide
CID 79544229

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene?
The IUPAC name of acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene (CID 142058993) is acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene.
What is the SMILES notation for acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene?
The canonical SMILES for acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene is C.C=CC.CC.CC.CC(=O)O.CC(C)C[C@H](O)CC1CCCN1.CN.
What is the InChIKey of acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene?
The InChIKey is OOCDSROAAVDOJE-IZRJKUKDSA-N. The full InChI is InChI=1S/C10H21NO.C3H6.C2H4O2.2C2H6.CH5N.CH4/c1-8(2)6-10(12)7-9-4-3-5-11-9;1-3-2;1-2(3)4;3*1-2;/h8-12H,3-7H2,1-2H3;3H,1H2,2H3;1H3,(H,3,4);2*1-2H3;2H2,1H3;1H4/t9?,10-;;;;;;/m0....../s1.
What are the key properties of acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene?
acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene has a molecular weight of 380.66 g/mol, XLogP of 5.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene is sourced from PubChem (CID 142058993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).