2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid

C15H24O2 — CID 10704986

IUPAC2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid
SMILESC=C(C[C@H]1[C@@H]2C[C@@H](C)CC[C@@H]2C1(C)C)C(=O)O
InChIInChI=1S/C15H24O2/c1-9-5-6-12-11(7-9)13(15(12,3)4)8-10(2)14(16)17/h9,11-13H,2,5-8H2,1,3-4H3,(H,16,17)/t9-,11+,12-,13-/m0/s1
InChIKeyAQDYYGWFEQTJGH-RYDUCSDGSA-N
MW236.35 g/mol
LogP3.73
Rot. Bonds3

About 2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid

2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid (PubChem CID 10704986) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid
PubChem CID10704986
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid
SMILESC=C(C[C@H]1[C@@H]2C[C@@H](C)CC[C@@H]2C1(C)C)C(=O)O
InChIInChI=1S/C15H24O2/c1-9-5-6-12-11(7-9)13(15(12,3)4)8-10(2)14(16)17/h9,11-13H,2,5-8H2,1,3-4H3,(H,16,17)/t9-,11+,12-,13-/m0/s1
InChIKeyAQDYYGWFEQTJGH-RYDUCSDGSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.73
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-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid (CID 10704986) is 2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid is C=C(C[C@H]1[C@@H]2C[C@@H](C)CC[C@@H]2C1(C)C)C(=O)O.
What is the InChIKey of 2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid?
The InChIKey is AQDYYGWFEQTJGH-RYDUCSDGSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-5-6-12-11(7-9)13(15(12,3)4)8-10(2)14(16)17/h9,11-13H,2,5-8H2,1,3-4H3,(H,16,17)/t9-,11+,12-,13-/m0/s1.
What are the key properties of 2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid?
2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid has a molecular weight of 236.35 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid is sourced from PubChem (CID 10704986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).