(6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid

C15H20O2 — CID 163018882

IUPAC(6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid
SMILESCC(=CCC[C@@H](C)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H20O2/c1-11-7-9-14(10-8-11)12(2)5-4-6-13(3)15(16)17/h6-10,12H,4-5H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyJDKJVDRJDPKBER-GFCCVEGCSA-N
MW232.32 g/mol
LogP3.91
Rot. Bonds5

About (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid

(6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid (PubChem CID 163018882) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid.

Molecular Properties

Compound Name(6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid
PubChem CID163018882
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid
SMILESCC(=CCC[C@@H](C)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H20O2/c1-11-7-9-14(10-8-11)12(2)5-4-6-13(3)15(16)17/h6-10,12H,4-5H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyJDKJVDRJDPKBER-GFCCVEGCSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.91
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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Related Compounds

methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate
CID 163026568
methane;1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene
CID 160825618
1-[(2S)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylbenzene
CID 162899146
1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene
CID 139586981
[(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate
CID 162964299
1-[(E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene
CID 101359840
4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde
CID 102063199
(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
4-bromo-3-(4-methylphenyl)butan-2-one
CID 90423564
(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid
CID 103236153
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285

Frequently Asked Questions

What is the IUPAC name of (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid?
The IUPAC name of (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid (CID 163018882) is (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid.
What is the SMILES notation for (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid?
The canonical SMILES for (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid is CC(=CCC[C@@H](C)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid?
The InChIKey is JDKJVDRJDPKBER-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20O2/c1-11-7-9-14(10-8-11)12(2)5-4-6-13(3)15(16)17/h6-10,12H,4-5H2,1-3H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid?
(6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid has a molecular weight of 232.32 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid is sourced from PubChem (CID 163018882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).