2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid

C12H18O2 — CID 68551597

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid
SMILESC=C(CC1CC2CCCC2C1)C(=O)O
InChIInChI=1S/C12H18O2/c1-8(12(13)14)5-9-6-10-3-2-4-11(10)7-9/h9-11H,1-7H2,(H,13,14)
InChIKeyLFGJBOKGOSEVMI-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.84
Rot. Bonds3

About 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid

2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid (PubChem CID 68551597) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid
PubChem CID68551597
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid
SMILESC=C(CC1CC2CCCC2C1)C(=O)O
InChIInChI=1S/C12H18O2/c1-8(12(13)14)5-9-6-10-3-2-4-11(10)7-9/h9-11H,1-7H2,(H,13,14)
InChIKeyLFGJBOKGOSEVMI-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid (CID 68551597) is 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid is C=C(CC1CC2CCCC2C1)C(=O)O.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is LFGJBOKGOSEVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(12(13)14)5-9-6-10-3-2-4-11(10)7-9/h9-11H,1-7H2,(H,13,14).
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid?
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 194.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 68551597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).