2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid

C19H30O5 — CID 70479524

IUPAC2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C1=CCCC1)(C1=CCCC1)C(CO)(CO)CO
InChIInChI=1S/C16H26O3.C3H4O2/c1-15(13-6-2-3-7-13,14-8-4-5-9-14)16(10-17,11-18)12-19;1-2-3(4)5/h6,8,17-19H,2-5,7,9-12H2,1H3;2H,1H2,(H,4,5)
InChIKeyRISFFJMVAWBMMV-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.43
Rot. Bonds7

About 2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid

2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid (PubChem CID 70479524) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid.

Molecular Properties

Compound Name2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
PubChem CID70479524
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C1=CCCC1)(C1=CCCC1)C(CO)(CO)CO
InChIInChI=1S/C16H26O3.C3H4O2/c1-15(13-6-2-3-7-13,14-8-4-5-9-14)16(10-17,11-18)12-19;1-2-3(4)5/h6,8,17-19H,2-5,7,9-12H2,1H3;2H,1H2,(H,4,5)
InChIKeyRISFFJMVAWBMMV-UHFFFAOYSA-N
XLogP2.43
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?
The IUPAC name of 2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid (CID 70479524) is 2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid.
What is the SMILES notation for 2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?
The canonical SMILES for 2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid is C=CC(=O)O.CC(C1=CCCC1)(C1=CCCC1)C(CO)(CO)CO.
What is the InChIKey of 2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?
The InChIKey is RISFFJMVAWBMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3.C3H4O2/c1-15(13-6-2-3-7-13,14-8-4-5-9-14)16(10-17,11-18)12-19;1-2-3(4)5/h6,8,17-19H,2-5,7,9-12H2,1H3;2H,1H2,(H,4,5).
What are the key properties of 2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?
2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid has a molecular weight of 338.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid is sourced from PubChem (CID 70479524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).