methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate

C16H22O2 — CID 163026568

IUPACmethyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate
SMILESCOC(=O)C(C)=CCC[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C16H22O2/c1-12-8-10-15(11-9-12)13(2)6-5-7-14(3)16(17)18-4/h7-11,13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyXICYLTQBNRFIHM-CYBMUJFWSA-N
MW246.35 g/mol
LogP4.00
Rot. Bonds5

About methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate

methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate (PubChem CID 163026568) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate
PubChem CID163026568
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate
SMILESCOC(=O)C(C)=CCC[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C16H22O2/c1-12-8-10-15(11-9-12)13(2)6-5-7-14(3)16(17)18-4/h7-11,13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyXICYLTQBNRFIHM-CYBMUJFWSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid
CID 163018882
methane;1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene
CID 160825618
[(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate
CID 162964299
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
1-[(E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene
CID 101359840
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl (E)-2,6,10,14-tetramethylpentadec-2-enoate
CID 101242201
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
methyl (E)-2-methylhex-2-enoate
CID 5364816
4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde
CID 102063199

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate?
The IUPAC name of methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate (CID 163026568) is methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate.
What is the SMILES notation for methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate?
The canonical SMILES for methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate is COC(=O)C(C)=CCC[C@@H](C)c1ccc(C)cc1.
What is the InChIKey of methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate?
The InChIKey is XICYLTQBNRFIHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22O2/c1-12-8-10-15(11-9-12)13(2)6-5-7-14(3)16(17)18-4/h7-11,13H,5-6H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate?
methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate is sourced from PubChem (CID 163026568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).