2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid

C13H20O2 — CID 15433129

IUPAC2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESC=C(C)[C@@H]1CC=C(C)[C@](C)(CC(=O)O)C1
InChIInChI=1S/C13H20O2/c1-9(2)11-6-5-10(3)13(4,7-11)8-12(14)15/h5,11H,1,6-8H2,2-4H3,(H,14,15)/t11-,13+/m1/s1
InChIKeyJRLZJEPCAFERLD-YPMHNXCESA-N
MW208.30 g/mol
LogP3.40
Rot. Bonds3

About 2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid

2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 15433129) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID15433129
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESC=C(C)[C@@H]1CC=C(C)[C@](C)(CC(=O)O)C1
InChIInChI=1S/C13H20O2/c1-9(2)11-6-5-10(3)13(4,7-11)8-12(14)15/h5,11H,1,6-8H2,2-4H3,(H,14,15)/t11-,13+/m1/s1
InChIKeyJRLZJEPCAFERLD-YPMHNXCESA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6,6-difluoro-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11052100
(1S,5R)-2-methyl-5-prop-1-en-2-yl-1-[2-(trimethylsilylmethyl)prop-2-enyl]cyclohex-2-en-1-ol
CID 10707751
(5R)-1-diphenylphosphoryl-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbaldehyde
CID 101097545
methyl 2-(2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-2-en-1-yl)propanoate
CID 101202530
3-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propanoic acid
CID 10583976
1-[(4S)-4-prop-1-en-2-ylcyclopenten-1-yl]ethanone
CID 45085864
4,7,9-trimethyl-1-prop-1-en-2-ylspiro[4.5]dec-3-en-8-one
CID 154157892
3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one
CID 101080733
ethyl (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carboxylate
CID 102015354
(4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59882806
cobalt;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;nickel
CID 87784204
ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene
CID 67811623

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid (CID 15433129) is 2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid is C=C(C)[C@@H]1CC=C(C)[C@](C)(CC(=O)O)C1.
What is the InChIKey of 2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is JRLZJEPCAFERLD-YPMHNXCESA-N. The full InChI is InChI=1S/C13H20O2/c1-9(2)11-6-5-10(3)13(4,7-11)8-12(14)15/h5,11H,1,6-8H2,2-4H3,(H,14,15)/t11-,13+/m1/s1.
What are the key properties of 2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 208.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 15433129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).