[(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate

C20H30O2 — CID 162964299

IUPAC[(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)OCC(C)=CCC[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C20H30O2/c1-6-17(4)20(21)22-14-16(3)8-7-9-18(5)19-12-10-15(2)11-13-19/h8,10-13,17-18H,6-7,9,14H2,1-5H3/t17-,18+/m1/s1
InChIKeyPHUOOIAJUSOCEO-MSOLQXFVSA-N
MW302.46 g/mol
LogP5.41
Rot. Bonds8

About [(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate

[(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate (PubChem CID 162964299) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate
PubChem CID162964299
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)OCC(C)=CCC[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C20H30O2/c1-6-17(4)20(21)22-14-16(3)8-7-9-18(5)19-12-10-15(2)11-13-19/h8,10-13,17-18H,6-7,9,14H2,1-5H3/t17-,18+/m1/s1
InChIKeyPHUOOIAJUSOCEO-MSOLQXFVSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate
CID 163000887
(6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid
CID 163018882
[(E)-2-methyl-6-phenylhept-2-enyl] butanoate
CID 91750045
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
1-[(E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene
CID 101359840
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde
CID 102063199
[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
CID 59254174
[3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate
CID 168884695

Frequently Asked Questions

What is the IUPAC name of [(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate?
The IUPAC name of [(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate (CID 162964299) is [(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate?
The canonical SMILES for [(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)OCC(C)=CCC[C@H](C)c1ccc(C)cc1.
What is the InChIKey of [(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate?
The InChIKey is PHUOOIAJUSOCEO-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-17(4)20(21)22-14-16(3)8-7-9-18(5)19-12-10-15(2)11-13-19/h8,10-13,17-18H,6-7,9,14H2,1-5H3/t17-,18+/m1/s1.
What are the key properties of [(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate?
[(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate has a molecular weight of 302.46 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162964299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).