acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol

C20H47NO3 — CID 142059097

IUPACacetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol
SMILESC.C=CCC.CC.CC.CC(=O)O.CCCC(O)CC1CCCN1
InChIInChI=1S/C9H19NO.C4H8.C2H4O2.2C2H6.CH4/c1-2-4-9(11)7-8-5-3-6-10-8;1-3-4-2;1-2(3)4;2*1-2;/h8-11H,2-7H2,1H3;3H,1,4H2,2H3;1H3,(H,3,4);2*1-2H3;1H4
InChIKeyDKANUWITVSQFMN-UHFFFAOYSA-N
MW349.60 g/mol
LogP5.65
Rot. Bonds5

About acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol

acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol (PubChem CID 142059097) has the molecular formula C20H47NO3 and a molecular weight of 349.60 g/mol. Its IUPAC name is acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol.

Molecular Properties

Compound Nameacetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol
PubChem CID142059097
Molecular FormulaC20H47NO3
Molecular Weight349.60 g/mol
Exact Mass349.36
IUPAC Nameacetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol
SMILESC.C=CCC.CC.CC.CC(=O)O.CCCC(O)CC1CCCN1
InChIInChI=1S/C9H19NO.C4H8.C2H4O2.2C2H6.CH4/c1-2-4-9(11)7-8-5-3-6-10-8;1-3-4-2;1-2(3)4;2*1-2;/h8-11H,2-7H2,1H3;3H,1,4H2,2H3;1H3,(H,3,4);2*1-2H3;1H4
InChIKeyDKANUWITVSQFMN-UHFFFAOYSA-N
XLogP5.65
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.60
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pyrrolidin-2-ylpentan-2-ol
CID 90756268
acetic acid;ethane;methanamine;methane;(2S)-4-methyl-1-pyrrolidin-2-ylpentan-2-ol;prop-1-ene
CID 142058993
acetic acid;2-(2-methylpropyl)pyrrolidine
CID 178163364
1-piperidin-2-ylheptan-2-ol
CID 14021662
(2S)-1-[(2R,6S)-6-[(2R)-2-hydroxypentyl]piperidin-2-yl]pentan-2-ol
CID 11021533
3-pyrrolidin-2-ylpropane-1,2-diol
CID 67326252
ethane;1-pyrrolidin-2-ylpropan-2-ol
CID 145416338
2-(pyrrolidin-2-ylmethoxy)pentanoic acid
CID 106939418
3-methyl-1-pyrrolidin-2-ylbutan-2-ol
CID 105430823
(2R)-2-[(2-pyrrolidin-2-ylacetyl)amino]pentanoic acid
CID 103869971
2-[ethyl(piperidin-2-ylmethyl)amino]pentanoic acid
CID 106632468
2-methyl-3-[propyl(pyrrolidin-2-ylmethyl)amino]propanoic acid
CID 106616013

Frequently Asked Questions

What is the IUPAC name of acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol?
The IUPAC name of acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol (CID 142059097) is acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol.
What is the SMILES notation for acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol?
The canonical SMILES for acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol is C.C=CCC.CC.CC.CC(=O)O.CCCC(O)CC1CCCN1.
What is the InChIKey of acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol?
The InChIKey is DKANUWITVSQFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C4H8.C2H4O2.2C2H6.CH4/c1-2-4-9(11)7-8-5-3-6-10-8;1-3-4-2;1-2(3)4;2*1-2;/h8-11H,2-7H2,1H3;3H,1,4H2,2H3;1H3,(H,3,4);2*1-2H3;1H4.
What are the key properties of acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol?
acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol has a molecular weight of 349.60 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;but-1-ene;ethane;methane;1-pyrrolidin-2-ylpentan-2-ol is sourced from PubChem (CID 142059097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).